############################################################################## # # # NOTE: This version of the mmCIF Dictionary is a draft being considered # # for approval by the IUCr Committee for the Maintenance of the CIF # # Standard. It is being released to the general community for comment # # and criticism. Production software should not rely on any # # features within this draft being available in the future. # # # # The review process is being administered through a discussion on a # # the mmCIF List Server being run out of Rutgers University. # # # # To subscribe to the mmCIF List Server, send a one line message # # containing the text: # # # # subscribe mmciflist Your Name # # # # to the email address: # # # # requests@ndbserver.rutgers.edu # # # # To post to the list, send messages to the email address: # # # # mmciflist@ndbserver.rutgers.edu # # # # Please use the list server for all questions, comments, and # # corrections that you may have concerning the draft dictionary. # # # # Should you have a question that you do not feel is appropriate # # for posting to the list, please feel free to contact the Chair # # of the IUCr Working Group on mmCIF, Paula Fitzgerald, # # Merck Research Laboratories, P.O. Box 2000, Ry50-105, # # Rahway, New Jersey, 07065 USA (paula_fitzgerald@merck.com). # # # # Questions concerning the process of review and approval of the # # mmCIF dictionary by the International Union of Crystallography # # should be addressed to the Coordinating Secretary of the IUCr # # Committee for the Maintenance of the CIF Standard, Brian McMahon, # # IUCr, 5 Abbey Square, Chester CH1 2HU, England (bm@iucr.ac.uk). # # # ############################################################################## # # # Macromolecular CIF Dictionary # # # # Paula Fitzgerald, Helen Berman, Phil Bourne, Brian McMahon, # # Keith Watenpaugh, John Westbrook # # # # Version of 1997-01-31 # # # # Copyright International Union of Crystallography, 1997 # # # ############################################################################## # # # This dictionary is compliant with DDL v2.1. As such, it looks # # substantially different from the previously approved and released # # versions of the CIF core dictionary. This dictionary contains all # # data items that were present in the CIF core dictionary. To those # # data items have been added the large number of data items needed to # # describe the macromolecular crystallographic experiment and its # # results. # # # ############################################################################## # # # Resources for understanding this dictionary and the mmCIF data # # structure: # # # # Data Description Language (DDL) v2.1: # # http://ndbserver.rutgers.edu/NDB/DDL # # mmCIF Dictionary: # # http://ndbserver.rutgers.edu/NDB/mmcif # # mmCIF tutorial: # # http://ndbserver.rutgers.edu/NDB/mmcif/background # # example files: # # http://ndbserver.rutgers.edu/NDB/mmcif/examples # # # ############################################################################## # # # For some data items, a standard syntax is assumed. The syntax is # # described for each data item in the dictionary, but is summarized here: # # # # Names: The family name(s) followed by a comma, precedes the first # # name(s) or initial(s). # # # # Telephone numbers: # # The international code is given in brackets and any extension # # number is preceded by 'ext'. # # # # Dates: In the form yyyy-mm-dd. # # # ############################################################################## data_cif_mm.dic _dictionary.title cif_mm.dic _dictionary.version 0.9.01 _dictionary.datablock_id cif_mm.dic ################## ## SUB_CATEGORY ## ################## loop_ _sub_category.id _sub_category.description 'cartesian_coordinate' ; The collection of x, y, and z components of a position specified with references to a Cartesian (orthogonal angstrom) coordinate system. ; 'cartesian_coordinate_esd' ; The collection of estimated standard deviations of the x, y, and z components of a position specified with references to a Cartesian (orthogonal angstrom) coordinate system. ; 'fractional_coordinate' ; The collection of x, y, and z components of a position specified with references to unit cell directions. ; 'fractional_coordinate_esd' ; The collection of estimated standard deviations of the x, y, and z components of a position specified with references to unit cell directions. ; 'matrix' ; The collection of elements of a matrix. ; miller_index ; The collection of h, k, and l components of a the Miller index of a reflection. ; 'cell_length' ; The collection of a, b, and c axis lengths of a unit cell. ; 'cell_length_esd' ; The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell. ; 'cell_angle' ; The collection of alpha, beta, and gamma angles of a unit cell. ; 'cell_angle_esd' ; The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell. ; 'mm_atom_site_auth_label' ; The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site. ; 'mm_atom_site_label' ; The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site. ; 'vector' ; The collection of elements of a vector. ; ######################### ## CATEGORY_GROUP_LIST ## ######################### loop_ _category_group_list.id _category_group_list.parent_id _category_group_list.description 'inclusive_group' . ; Categories that belong to the macromolecular dictionary. ; 'atom_group' 'inclusive_group' ; Categories that describe the properties of atoms. ; 'audit_group' 'inclusive_group' ; Categories that describe dictionary maintenance and identification. ; 'cell_group' 'inclusive_group' ; Categories that describe the unit cell. ; 'chemical_group' 'inclusive_group' ; Categories that describe chemical properties and nomenclature. ; 'chem_comp_group' 'inclusive_group' ; Categories that describe components of chemical structure. ; 'chem_link_group' 'inclusive_group' ; Categories that describe linkages between components of chemical structure. ; 'citation_group' 'inclusive_group' ; Categories that provide bibliographic references. ; 'computing_group' 'inclusive_group' ; Categories that describe the computational details of the experiment. ; 'compliance_group' 'inclusive_group' ; Categories that are included in this dictionary specifically to comply with previous dictionaries. ; 'database_group' 'inclusive_group' ; Categories that hold references to other databases with related information. ; 'diffrn_group' 'inclusive_group' ; Categories that describe details of the diffraction experiment. ; 'entity_group' 'inclusive_group' ; Categories that describe chemical entities. ; 'entry_group' 'inclusive_group' ; Categories that pertain to the entire data block. ; 'exptl_group' 'inclusive_group' ; Categories which hold details of the experimental conditions. ; 'geom_group' 'inclusive_group' ; Categories which hold internal coordinates. ; 'iucr_group' 'inclusive_group' ; Categories which are used for internal processing and manuscript submission by the International Union of Crystallography staff. ; 'pdb_group' 'inclusive_group' ; Categories which pertain to the file format or data processing codes used by the Brookhaven Protein Data Bank. ; 'phasing_group' 'inclusive_group' ; Categories that describe phasing. ; 'refine_group' 'inclusive_group' ; Categories that describe refinement. ; 'refln_group' 'inclusive_group' ; Categories that describe the details of reflection measurements. ; 'struct_group' 'inclusive_group' ; Categories that contain details about the crystallographic structure. ; 'symmetry_group' 'inclusive_group' ; Categories that describe symmetry information. ; ############### ## ATOM_SITE ## ############### save_ATOM_SITE _category.description ; Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions, and so on. The data items for describing anisotropic temperature or thermal displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category. ; _category.id atom_site _category.mandatory_code no _category_key.name '_atom_site.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.auth_seq_id _atom_site.id ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1 ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2 ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3 ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4 ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5 ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6 ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7 ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8 ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9 ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10 ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11 ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12 ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13 ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14 ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15 ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16 ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17 ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18 ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19 ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20 ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21 ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22 ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23 # - - - - data truncated for brevity - - - - HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101 HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102 HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103 HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104 # - - - - data truncated for brevity - - - - ; save_ save__atom_site.aniso_B[1][1] _item_description.description ; The [1][1] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[1][1]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][1]_esd' associated_esd '_atom_site.aniso_U[1][1]' conversion_constant '_atom_site_anisotrop.U[1][1]' conversion_constant '_atom_site.aniso_U[1][1]' alternate_exclusive '_atom_site_anisotrop.B[1][1]' alternate_exclusive '_atom_site_anisotrop.U[1][1]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][1]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_B[1][1]. ; _item.name '_atom_site.aniso_B[1][1]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][1]' associated_value '_atom_site.aniso_U[1][1]_esd' conversion_constant '_atom_site_anisotrop.U[1][1]_esd' conversion_constant '_atom_site.aniso_U[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][1]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][2] _item_description.description ; The [1][2] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[1][2]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][2]_esd' associated_esd '_atom_site.aniso_U[1][2]' conversion_constant '_atom_site_anisotrop.U[1][2]' conversion_constant '_atom_site.aniso_U[1][2]' alternate_exclusive '_atom_site_anisotrop.B[1][2]' alternate_exclusive '_atom_site_anisotrop.U[1][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][2]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_B[1][2]. ; _item.name '_atom_site.aniso_B[1][2]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][2]' associated_value '_atom_site.aniso_U[1][2]_esd' conversion_constant '_atom_site_anisotrop.U[1][2]_esd' conversion_constant '_atom_site.aniso_U[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][3] _item_description.description ; The [1][3] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[1][3]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][3]_esd' associated_esd '_atom_site.aniso_U[1][3]' conversion_constant '_atom_site_anisotrop.U[1][3]' conversion_constant '_atom_site.aniso_U[1][3]' alternate_exclusive '_atom_site_anisotrop.B[1][3]' alternate_exclusive '_atom_site_anisotrop.U[1][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][3]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_B[1][3]. ; _item.name '_atom_site.aniso_B[1][3]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][3]' associated_value '_atom_site.aniso_U[1][3]_esd' conversion_constant '_atom_site_anisotrop.U[1][3]_esd' conversion_constant '_atom_site.aniso_U[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][2] _item_description.description ; The [2][2] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[2][2]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][2]_esd' associated_esd '_atom_site.aniso_U[2][2]' conversion_constant '_atom_site_anisotrop.U[2][2]' conversion_constant '_atom_site.aniso_U[2][2]' alternate_exclusive '_atom_site_anisotrop.B[2][2]' alternate_exclusive '_atom_site_anisotrop.U[2][2]' alternate_exclusive _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][2]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_B[2][2]. ; _item.name '_atom_site.aniso_B[2][2]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][2]' associated_value '_atom_site.aniso_U[2][2]_esd' conversion_constant '_atom_site_anisotrop.U[2][2]_esd' conversion_constant '_atom_site.aniso_U[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][3] _item_description.description ; The [2][3] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[2][3]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][3]_esd' associated_esd '_atom_site.aniso_U[2][3]' conversion_constant '_atom_site_anisotrop.U[2][3]' conversion_constant '_atom_site.aniso_U[2][3]' alternate_exclusive '_atom_site_anisotrop.B[2][3]' alternate_exclusive '_atom_site_anisotrop.U[2][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][3]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_B[2][3]. ; _item.name '_atom_site.aniso_B[2][3]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][3]' associated_value '_atom_site.aniso_U[2][3]_esd' conversion_constant '_atom_site_anisotrop.U[2][3]_esd' conversion_constant '_atom_site.aniso_U[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[3][3] _item_description.description ; The [3][3] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[3][3]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[3][3]_esd' associated_esd '_atom_site.aniso_U[3][3]' conversion_constant '_atom_site_anisotrop.U[3][3]' conversion_constant '_atom_site.aniso_U[3][3]' alternate_exclusive '_atom_site_anisotrop.B[3][3]' alternate_exclusive '_atom_site_anisotrop.U[3][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[3][3]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_B[3][3]. ; _item.name '_atom_site.aniso_B[3][3]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[3][3]' associated_value '_atom_site.aniso_U[3][3]_esd' conversion_constant '_atom_site_anisotrop.U[3][3]_esd' conversion_constant '_atom_site.aniso_U[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[3][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_ratio _item_description.description ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; _item.name '_atom_site.aniso_ratio' _item.category_id atom_site _item.mandatory_code no _item_related.related_name '_atom_site_anisotrop.ratio' _item_related.function_code alternate_exclusive loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ save__atom_site.aniso_U[1][1] _item_description.description ; The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[1][1]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][1]_esd' associated_esd '_atom_site.aniso_B[1][1]' conversion_constant '_atom_site_anisotrop.B[1][1]' conversion_constant '_atom_site.aniso_B[1][1]' alternate_exclusive '_atom_site_anisotrop.B[1][1]' alternate_exclusive '_atom_site_anisotrop.U[1][1]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][1]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_U[1][1]. ; _item.name '_atom_site.aniso_U[1][1]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][1]' associated_value '_atom_site.aniso_B[1][1]_esd' conversion_constant '_atom_site_anisotrop.B[1][1]_esd' conversion_constant '_atom_site.aniso_B[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][1]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][2] _item_description.description ; The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[1][2]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][2]_esd' associated_esd '_atom_site.aniso_B[1][2]' conversion_constant '_atom_site_anisotrop.B[1][2]' conversion_constant '_atom_site.aniso_B[1][2]' alternate_exclusive '_atom_site_anisotrop.B[1][2]' alternate_exclusive '_atom_site_anisotrop.U[1][2]' alternate_exclusive _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][2]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_U[1][2]. ; _item.name '_atom_site.aniso_U[1][2]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][2]' associated_value '_atom_site.aniso_B[1][2]_esd' conversion_constant '_atom_site_anisotrop.B[1][2]_esd' conversion_constant '_atom_site.aniso_B[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][3] _item_description.description ; The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[1][3]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][3]_esd' associated_esd '_atom_site.aniso_B[1][3]' conversion_constant '_atom_site_anisotrop.B[1][3]' conversion_constant '_atom_site.aniso_B[1][3]' alternate_exclusive '_atom_site_anisotrop.B[1][3]' alternate_exclusive '_atom_site_anisotrop.U[1][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][3]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_U[1][3]. ; _item.name '_atom_site.aniso_U[1][3]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][3]' associated_value '_atom_site.aniso_B[1][3]_esd' conversion_constant '_atom_site_anisotrop.B[1][3]_esd' conversion_constant '_atom_site.aniso_B[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][2] _item_description.description ; The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[2][2]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][2]_esd' associated_esd '_atom_site.aniso_B[2][2]' conversion_constant '_atom_site_anisotrop.B[2][2]' conversion_constant '_atom_site.aniso_B[2][2]' alternate_exclusive '_atom_site_anisotrop.B[2][2]' alternate_exclusive '_atom_site_anisotrop.U[2][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][2]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_U[2][2]. ; _item.name '_atom_site.aniso_U[2][2]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][2]' associated_value '_atom_site.aniso_B[2][2]_esd' conversion_constant '_atom_site_anisotrop.B[2][2]_esd' conversion_constant '_atom_site.aniso_B[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][3] _item_description.description ; The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[2][3]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][3]_esd' associated_esd '_atom_site.aniso_B[2][3]' conversion_constant '_atom_site_anisotrop.B[2][3]' conversion_constant '_atom_site.aniso_B[2][3]' alternate_exclusive '_atom_site_anisotrop.B[2][3]' alternate_exclusive '_atom_site_anisotrop.U[2][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][3]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_U[2][3]. ; _item.name '_atom_site.aniso_U[2][3]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][3]' associated_value '_atom_site.aniso_B[2][3]_esd' conversion_constant '_atom_site_anisotrop.B[2][3]_esd' conversion_constant '_atom_site.aniso_B[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[3][3] _item_description.description ; The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[3][3]' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[3][3]_esd' associated_esd '_atom_site.aniso_B[3][3]' conversion_constant '_atom_site_anisotrop.B[3][3]' conversion_constant '_atom_site.aniso_B[3][3]' alternate_exclusive '_atom_site_anisotrop.B[3][3]' alternate_exclusive '_atom_site_anisotrop.U[3][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[3][3]_esd _item_description.description ; The estimated standard deviation of _atom_site.aniso_U[3][3]. ; _item.name '_atom_site.aniso_U[3][3]_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[3][3]' associated_value '_atom_site.aniso_B[3][3]_esd' conversion_constant '_atom_site_anisotrop.B[3][3]_esd' conversion_constant '_atom_site.aniso_B[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[3][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.attached_hydrogens _item_description.description ; The number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given. ; _item.name '_atom_site.attached_hydrogens' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_attached_hydrogens' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0 loop_ _item_range.maximum _item_range.minimum 4 4 4 0 0 0 _item_type.code int loop_ _item_examples.case _item_examples.detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' save_ save__atom_site.auth_asym_id _item_description.description ; An alternative identifier for _atom_site.label_asym_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_asym_id' atom_site no '_geom_angle.atom_site_auth_asym_id_1' geom_angle no '_geom_angle.atom_site_auth_asym_id_2' geom_angle no '_geom_angle.atom_site_auth_asym_id_3' geom_angle no '_geom_bond.atom_site_auth_asym_id_1' geom_bond no '_geom_bond.atom_site_auth_asym_id_2' geom_bond no '_geom_contact.atom_site_auth_asym_id_1' geom_contact no '_geom_contact.atom_site_auth_asym_id_2' geom_contact no '_geom_hbond.atom_site_auth_asym_id_A' geom_hbond no '_geom_hbond.atom_site_auth_asym_id_D' geom_hbond no '_geom_hbond.atom_site_auth_asym_id_H' geom_hbond no '_geom_torsion.atom_site_auth_asym_id_1' geom_torsion no '_geom_torsion.atom_site_auth_asym_id_2' geom_torsion no '_geom_torsion.atom_site_auth_asym_id_3' geom_torsion no '_geom_torsion.atom_site_auth_asym_id_4' geom_torsion no '_struct_conf.beg_auth_asym_id' struct_conf no '_struct_conf.end_auth_asym_id' struct_conf no '_struct_conn.ptnr1_auth_asym_id' struct_conn no '_struct_conn.ptnr2_auth_asym_id' struct_conn no '_struct_mon_nucl.auth_asym_id' struct_mon_nucl no '_struct_mon_prot.auth_asym_id' struct_mon_prot no '_struct_mon_prot_cis.auth_asym_id' struct_mon_prot_cis no '_struct_ncs_dom_lim.beg_auth_asym_id' struct_ncs_dom_lim no '_struct_ncs_dom_lim.end_auth_asym_id' struct_ncs_dom_lim no '_struct_sheet_range.beg_auth_asym_id' struct_sheet_range no '_struct_sheet_range.end_auth_asym_id' struct_sheet_range no '_struct_site_gen.auth_asym_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_angle.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_angle.atom_site_auth_asym_id_3' '_atom_site.auth_asym_id' '_geom_bond.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_bond.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_contact.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_contact.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_hbond.atom_site_auth_asym_id_A' '_atom_site.auth_asym_id' '_geom_hbond.atom_site_auth_asym_id_D' '_atom_site.auth_asym_id' '_geom_hbond.atom_site_auth_asym_id_H' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_3' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_4' '_atom_site.auth_asym_id' '_struct_conf.beg_auth_asym_id' '_atom_site.auth_asym_id' '_struct_conf.end_auth_asym_id' '_atom_site.auth_asym_id' '_struct_conn.ptnr1_auth_asym_id' '_atom_site.auth_asym_id' '_struct_conn.ptnr2_auth_asym_id' '_atom_site.auth_asym_id' '_struct_mon_nucl.auth_asym_id' '_atom_site.auth_asym_id' '_struct_mon_prot.auth_asym_id' '_atom_site.auth_asym_id' '_struct_mon_prot_cis.auth_asym_id' '_atom_site.auth_asym_id' '_struct_ncs_dom_lim.beg_auth_asym_id' '_atom_site.auth_asym_id' '_struct_ncs_dom_lim.end_auth_asym_id' '_atom_site.auth_asym_id' '_struct_sheet_range.beg_auth_asym_id' '_atom_site.auth_asym_id' '_struct_sheet_range.end_auth_asym_id' '_atom_site.auth_asym_id' '_struct_site_gen.auth_asym_id' '_atom_site.auth_asym_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.auth_atom_id _item_description.description ; An alternative identifier for _atom_site.label_atom_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_atom_id' atom_site no '_geom_angle.atom_site_auth_atom_id_1' geom_angle no '_geom_angle.atom_site_auth_atom_id_2' geom_angle no '_geom_angle.atom_site_auth_atom_id_3' geom_angle no '_geom_bond.atom_site_auth_atom_id_1' geom_bond no '_geom_bond.atom_site_auth_atom_id_2' geom_bond no '_geom_contact.atom_site_auth_atom_id_1' geom_contact no '_geom_contact.atom_site_auth_atom_id_2' geom_contact no '_geom_hbond.atom_site_auth_atom_id_A' geom_hbond no '_geom_hbond.atom_site_auth_atom_id_D' geom_hbond no '_geom_hbond.atom_site_auth_atom_id_H' geom_hbond no '_geom_torsion.atom_site_auth_atom_id_1' geom_torsion no '_geom_torsion.atom_site_auth_atom_id_2' geom_torsion no '_geom_torsion.atom_site_auth_atom_id_3' geom_torsion no '_geom_torsion.atom_site_auth_atom_id_4' geom_torsion no '_struct_conn.ptnr1_auth_atom_id' struct_conn no '_struct_conn.ptnr2_auth_atom_id' struct_conn no '_struct_sheet_hbond.range_1_beg_auth_atom_id' struct_sheet_hbond no '_struct_sheet_hbond.range_1_end_auth_atom_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_beg_auth_atom_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_end_auth_atom_id' struct_sheet_hbond no '_struct_site_gen.auth_atom_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_angle.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_angle.atom_site_auth_atom_id_3' '_atom_site.auth_atom_id' '_geom_bond.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_bond.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_contact.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_contact.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_hbond.atom_site_auth_atom_id_A' '_atom_site.auth_atom_id' '_geom_hbond.atom_site_auth_atom_id_D' '_atom_site.auth_atom_id' '_geom_hbond.atom_site_auth_atom_id_H' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_3' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_4' '_atom_site.auth_atom_id' '_struct_conn.ptnr1_auth_atom_id' '_atom_site.auth_atom_id' '_struct_conn.ptnr2_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_1_beg_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_1_end_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_2_beg_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_2_end_auth_atom_id' '_atom_site.auth_atom_id' '_struct_site_gen.auth_atom_id' '_atom_site.auth_atom_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.auth_comp_id _item_description.description ; An alternative identifier for _atom_site.label_comp_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_comp_id' atom_site no '_geom_angle.atom_site_auth_comp_id_1' geom_angle no '_geom_angle.atom_site_auth_comp_id_2' geom_angle no '_geom_angle.atom_site_auth_comp_id_3' geom_angle no '_geom_bond.atom_site_auth_comp_id_1' geom_bond no '_geom_bond.atom_site_auth_comp_id_2' geom_bond no '_geom_contact.atom_site_auth_comp_id_1' geom_contact no '_geom_contact.atom_site_auth_comp_id_2' geom_contact no '_geom_hbond.atom_site_auth_comp_id_A' geom_hbond no '_geom_hbond.atom_site_auth_comp_id_D' geom_hbond no '_geom_hbond.atom_site_auth_comp_id_H' geom_hbond no '_geom_torsion.atom_site_auth_comp_id_1' geom_torsion no '_geom_torsion.atom_site_auth_comp_id_2' geom_torsion no '_geom_torsion.atom_site_auth_comp_id_3' geom_torsion no '_geom_torsion.atom_site_auth_comp_id_4' geom_torsion no '_struct_conf.beg_auth_comp_id' struct_conf no '_struct_conf.end_auth_comp_id' struct_conf no '_struct_conn.ptnr1_auth_comp_id' struct_conn no '_struct_conn.ptnr2_auth_comp_id' struct_conn no '_struct_mon_nucl.auth_comp_id' struct_mon_nucl no '_struct_mon_prot.auth_comp_id' struct_mon_prot no '_struct_mon_prot_cis.auth_comp_id' struct_mon_prot_cis no '_struct_ncs_dom_lim.beg_auth_comp_id' struct_ncs_dom_lim no '_struct_ncs_dom_lim.end_auth_comp_id' struct_ncs_dom_lim no '_struct_sheet_range.beg_auth_comp_id' struct_sheet_range no '_struct_sheet_range.end_auth_comp_id' struct_sheet_range no '_struct_site_gen.auth_comp_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_angle.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_angle.atom_site_auth_comp_id_3' '_atom_site.auth_comp_id' '_geom_bond.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_bond.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_contact.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_contact.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_hbond.atom_site_auth_comp_id_A' '_atom_site.auth_comp_id' '_geom_hbond.atom_site_auth_comp_id_D' '_atom_site.auth_comp_id' '_geom_hbond.atom_site_auth_comp_id_H' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_3' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_4' '_atom_site.auth_comp_id' '_struct_conf.beg_auth_comp_id' '_atom_site.auth_comp_id' '_struct_conf.end_auth_comp_id' '_atom_site.auth_comp_id' '_struct_conn.ptnr1_auth_comp_id' '_atom_site.auth_comp_id' '_struct_conn.ptnr2_auth_comp_id' '_atom_site.auth_comp_id' '_struct_mon_nucl.auth_comp_id' '_atom_site.auth_comp_id' '_struct_mon_prot.auth_comp_id' '_atom_site.auth_comp_id' '_struct_mon_prot_cis.auth_comp_id' '_atom_site.auth_comp_id' '_struct_ncs_dom_lim.beg_auth_comp_id' '_atom_site.auth_comp_id' '_struct_ncs_dom_lim.end_auth_comp_id' '_atom_site.auth_comp_id' '_struct_sheet_range.beg_auth_comp_id' '_atom_site.auth_comp_id' '_struct_sheet_range.end_auth_comp_id' '_atom_site.auth_comp_id' '_struct_site_gen.auth_comp_id' '_atom_site.auth_comp_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.auth_seq_id _item_description.description ; An alternative identifier for _atom_site.label_seq_id that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of _atom_site.label_seq_id. The value of _atom_site.label_seq_id is required to be a sequential list of positive integers. The author may assign values to _atom_site.auth_seq_id in any way they choose. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may to used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_seq_id' atom_site no '_geom_angle.atom_site_auth_seq_id_1' geom_angle no '_geom_angle.atom_site_auth_seq_id_2' geom_angle no '_geom_angle.atom_site_auth_seq_id_3' geom_angle no '_geom_bond.atom_site_auth_seq_id_1' geom_bond no '_geom_bond.atom_site_auth_seq_id_2' geom_bond no '_geom_contact.atom_site_auth_seq_id_1' geom_contact no '_geom_contact.atom_site_auth_seq_id_2' geom_contact no '_geom_hbond.atom_site_auth_seq_id_A' geom_hbond no '_geom_hbond.atom_site_auth_seq_id_D' geom_hbond no '_geom_hbond.atom_site_auth_seq_id_H' geom_hbond no '_geom_torsion.atom_site_auth_seq_id_1' geom_torsion no '_geom_torsion.atom_site_auth_seq_id_2' geom_torsion no '_geom_torsion.atom_site_auth_seq_id_3' geom_torsion no '_geom_torsion.atom_site_auth_seq_id_4' geom_torsion no '_struct_conf.beg_auth_seq_id' struct_conf no '_struct_conf.end_auth_seq_id' struct_conf no '_struct_conn.ptnr1_auth_seq_id' struct_conn no '_struct_conn.ptnr2_auth_seq_id' struct_conn no '_struct_mon_nucl.auth_seq_id' struct_mon_nucl no '_struct_mon_prot.auth_seq_id' struct_mon_prot no '_struct_mon_prot_cis.auth_seq_id' struct_mon_prot_cis no '_struct_ncs_dom_lim.beg_auth_seq_id' struct_ncs_dom_lim no '_struct_ncs_dom_lim.end_auth_seq_id' struct_ncs_dom_lim no '_struct_sheet_hbond.range_1_beg_auth_seq_id' struct_sheet_hbond no '_struct_sheet_hbond.range_1_end_auth_seq_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_beg_auth_seq_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_end_auth_seq_id' struct_sheet_hbond no '_struct_sheet_range.beg_auth_seq_id' struct_sheet_range no '_struct_sheet_range.end_auth_seq_id' struct_sheet_range no '_struct_site_gen.auth_seq_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_angle.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_angle.atom_site_auth_seq_id_3' '_atom_site.auth_seq_id' '_geom_bond.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_bond.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_contact.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_contact.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_hbond.atom_site_auth_seq_id_A' '_atom_site.auth_seq_id' '_geom_hbond.atom_site_auth_seq_id_D' '_atom_site.auth_seq_id' '_geom_hbond.atom_site_auth_seq_id_H' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_3' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_4' '_atom_site.auth_seq_id' '_struct_conf.beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_conf.end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_conn.ptnr1_auth_seq_id' '_atom_site.auth_seq_id' '_struct_conn.ptnr2_auth_seq_id' '_atom_site.auth_seq_id' '_struct_mon_nucl.auth_seq_id' '_atom_site.auth_seq_id' '_struct_mon_prot.auth_seq_id' '_atom_site.auth_seq_id' '_struct_mon_prot_cis.auth_seq_id' '_atom_site.auth_seq_id' '_struct_ncs_dom_lim.beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_ncs_dom_lim.end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_1_beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_1_end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_2_beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_2_end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_range.beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_range.end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_site_gen.auth_seq_id' '_atom_site.auth_seq_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.B_equiv_geom_mean _item_description.description ; Equivalent isotropic atomic displacement parameter, B~equiv~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~equiv~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.B_equiv_geom_mean' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_B_equiv_geom_mean' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_equiv_geom_mean_esd' associated_esd '_atom_site.U_equiv_geom_mean' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.B_equiv_geom_mean_esd _item_description.description ; The estimated standard deviation of _atom_site.B_equiv_geom_mean. ; _item.name '_atom_site.B_equiv_geom_mean_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_equiv_geom_mean' associated_value '_atom_site.U_equiv_geom_mean' conversion_constant _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.B_iso_or_equiv _item_description.description ; Isotropic temperature factor parameter, or equivalent isotropic temperature factor, B~equiv~, calculated from anisotropic temperature factor parameters. B~equiv~ = (1/3) sum~i~[sum~j~(B~ij~ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B~ij~ = 8 pi^2^ U~ij~ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.B_iso_or_equiv' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_B_iso_or_equiv' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_iso_or_equiv_esd' associated_esd '_atom_site.U_iso_or_equiv' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.B_iso_or_equiv_esd _item_description.description ; The estimated standard deviation of _atom_site.B_iso_or_equiv. ; _item.name '_atom_site.B_iso_or_equiv_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_iso_or_equiv' associated_value '_atom_site.U_iso_or_equiv_esd' conversion_constant _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.calc_attached_atom _item_description.description ; The _atom_site.id of the atom site to which the 'geometry- calculated' atom site is attached. ; _item.name '_atom_site.calc_attached_atom' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_calc_attached_atom' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code save_ save__atom_site.calc_flag _item_description.description ; A standard code to signal if the site data have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates. The abbreviation 'c' may be used in place of 'calc'. ; _item.name '_atom_site.calc_flag' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_calc_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value d _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail d 'determined from experimental measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' save_ save__atom_site.Cartn_x _item_description.description ; The x atom site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_atom_site.Cartn_x' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Cartn_x' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.Cartn_y' '_atom_site.Cartn_z' _item_related.related_name '_atom_site.Cartn_x_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__atom_site.Cartn_x_esd _item_description.description ; The estimated standard deviation of _atom_site.Cartn_x. ; _item.name '_atom_site.Cartn_x_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.Cartn_y_esd' '_atom_site.Cartn_z_esd' _item_related.related_name '_atom_site.Cartn_x' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__atom_site.Cartn_y _item_description.description ; The y atom site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_atom_site.Cartn_y' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Cartn_y' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x' '_atom_site.Cartn_z' _item_related.related_name '_atom_site.Cartn_y_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__atom_site.Cartn_y_esd _item_description.description ; The estimated standard deviation of _atom_site.Cartn_y. ; _item.name '_atom_site.Cartn_y_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x_esd' '_atom_site.Cartn_z_esd' _item_related.related_name '_atom_site.Cartn_y' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__atom_site.Cartn_z _item_description.description ; The z atom site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_atom_site.Cartn_z' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Cartn_z' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x' '_atom_site.Cartn_y' _item_related.related_name '_atom_site.Cartn_z_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__atom_site.Cartn_z_esd _item_description.description ; The estimated standard deviation of _atom_site.Cartn_z. ; _item.name '_atom_site.Cartn_z_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x_esd' '_atom_site.Cartn_y_esd' _item_related.related_name '_atom_site.Cartn_z' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__atom_site.chemical_conn_number _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; _item.name '_atom_site.chemical_conn_number' _item.mandatory_code no _item_aliases.alias_name '_atom_site_chemical_conn_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__atom_site.constraints _item_description.description ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_constraints. ; _item.name '_atom_site.constraints' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_constraints' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case 'pop=1.0-pop(Zn3)' save_ save__atom_site.details _item_description.description ; A description of special aspects of this site. See also _atom_site.refinement_flags. ; _item.name '_atom_site.details' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_description' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'Ag/Si disordered' save_ save__atom_site.disorder_assembly _item_description.description ; A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_site.disorder_assembly' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_disorder_assembly' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code save_ save__atom_site.disorder_group _item_description.description ; A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_site.disorder_group' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_disorder_group' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value . _item_type.code code save_ save__atom_site.footnote_id _item_description.description ; The value of _atom_site.footnote_id must match an id specified by _atom_sites_footnote.id in the ATOM_SITES_FOOTNOTE list. ; _item.name '_atom_site.footnote_id' _item.mandatory_code no save_ save__atom_site.fract_x _item_description.description ; The x coordinate of the atom site position specified as a fraction of _cell.length_a. ; _item.name '_atom_site.fract_x' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_fract_x' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.fract_y' '_atom_site.fract_z' _item_related.related_name '_atom_site.fract_x_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__atom_site.fract_x_esd _item_description.description ; The estimated standard deviation of _atom_site.fract_x. ; _item.name '_atom_site.fract_x_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_y_esd' '_atom_site.fract_z_esd' _item_related.related_name '_atom_site.fract_x' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__atom_site.fract_y _item_description.description ; The y coordinate of the atom site position specified as a fraction of _cell.length_b. ; _item.name '_atom_site.fract_y' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_fract_y' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.fract_x' '_atom_site.fract_z' _item_related.related_name '_atom_site.fract_y_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__atom_site.fract_y_esd _item_description.description ; The estimated standard deviation of _atom_site.fract_y. ; _item.name '_atom_site.fract_y_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_x_esd' '_atom_site.fract_z_esd' _item_related.related_name '_atom_site.fract_y' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__atom_site.fract_z _item_description.description ; The z coordinate of the atom site position specified as a fraction of _cell.length_c. ; _item.name '_atom_site.fract_z' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_fract_z' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.fract_x' '_atom_site.fract_y' _item_related.related_name '_atom_site.fract_z_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__atom_site.fract_z_esd _item_description.description ; The estimated standard deviation of _atom_site.fract_z. ; _item.name '_atom_site.fract_z_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_x_esd' '_atom_site.fract_y_esd' _item_related.related_name '_atom_site.fract_z' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__atom_site.group_PDB _item_description.description ; The group of atoms to which the _atom_site. belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. ; _item.name '_atom_site.group_PDB' _item.category_id atom_site _item.mandatory_code no _item_type.code code loop_ _item_enumeration.value ATOM HETATM save_ save__atom_site.id _item_description.description ; The value of _atom_site.id must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to facilitate compatibility between small molecule and macromolecular files. In the small molecule files, _atom_site_label is the identifier for the atom. In the macromolecular files, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and atom_site.label_seq_id. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying atoms. For compatibility with older files, _atom_site_label is aliased to _atom_site.id. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.id' atom_site yes '_atom_site_anisotrop.id' atom_site_anisotrop yes '_geom_angle.atom_site_id_1' geom_angle yes '_geom_angle.atom_site_id_2' geom_angle yes '_geom_angle.atom_site_id_3' geom_angle yes '_geom_bond.atom_site_id_1' geom_bond yes '_geom_bond.atom_site_id_2' geom_bond yes '_geom_contact.atom_site_id_1' geom_contact yes '_geom_contact.atom_site_id_2' geom_contact yes '_geom_hbond.atom_site_id_A' geom_hbond yes '_geom_hbond.atom_site_id_D' geom_hbond yes '_geom_hbond.atom_site_id_H' geom_hbond yes '_geom_torsion.atom_site_id_1' geom_torsion yes '_geom_torsion.atom_site_id_2' geom_torsion yes '_geom_torsion.atom_site_id_3' geom_torsion yes '_geom_torsion.atom_site_id_4' geom_torsion yes _item_aliases.alias_name '_atom_site_label' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_atom_site_anisotrop.id' '_atom_site.id' '_geom_angle.atom_site_id_1' '_atom_site.id' '_geom_angle.atom_site_id_2' '_atom_site.id' '_geom_angle.atom_site_id_3' '_atom_site.id' '_geom_bond.atom_site_id_1' '_atom_site.id' '_geom_bond.atom_site_id_2' '_atom_site.id' '_geom_contact.atom_site_id_1' '_atom_site.id' '_geom_contact.atom_site_id_2' '_atom_site.id' '_geom_hbond.atom_site_id_A' '_atom_site.id' '_geom_hbond.atom_site_id_D' '_atom_site.id' '_geom_hbond.atom_site_id_H' '_atom_site.id' '_geom_torsion.atom_site_id_1' '_atom_site.id' '_geom_torsion.atom_site_id_2' '_atom_site.id' '_geom_torsion.atom_site_id_3' '_atom_site.id' '_geom_torsion.atom_site_id_4' '_atom_site.id' _item_type.code code loop_ _item_examples.case '5' 'C12' 'Ca3g28' 'Fe3+17' 'H*251' 'boron2a' 'C_a_phe_83_a_0' 'Zn_Zn_301_A_0' save_ save__atom_site.label_alt_id _item_description.description ; A component of the macromolecular identifier for this atom site. For further details, see the definition of the ATOM_SITE_ALT category. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; _item.name '_atom_site.label_alt_id' _item.mandatory_code no _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_asym_id _item_description.description ; A component of the macromolecular identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; _item.name '_atom_site.label_asym_id' _item.mandatory_code no _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_atom_id _item_description.description ; A component of the macromolecular identifier for this atom site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_atom_site.label_atom_id' _item.mandatory_code no _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_comp_id _item_description.description ; A component of the macromolecular identifier for this atom site. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_atom_site.label_comp_id' _item.mandatory_code no _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_atom_site.label_entity_id' _item.mandatory_code no save_ save__atom_site.label_seq_id _item_description.description ; This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; _item.name '_atom_site.label_seq_id' _item.mandatory_code no save_ save__atom_site.occupancy _item_description.description ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. ; _item.name '_atom_site.occupancy' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_occupancy' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1.0 loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_related.related_name '_atom_site.occupancy_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd save_ save__atom_site.occupancy_esd _item_description.description ; The estimated standard deviation of _atom_site.occupancy. ; _item.name '_atom_site.occupancy_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_atom_site.occupancy' _item_related.function_code associated_value _item_type.code float save_ save__atom_site.refinement_flags _item_description.description ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. ; _item.name '_atom_site.refinement_flags' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_refinement_flags' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail . 'no refinement constraints' S 'special position constraint on site' G 'rigid group refinement of site' R 'riding atom site attached to non-riding atom' D 'distance or angle restraint on site' T 'thermal displacement constraints' U 'Uiso or Uij restraint (rigid bond)' P 'partial occupancy constraint' save_ save__atom_site.restraints _item_description.description ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_restraints. ; _item.name '_atom_site.restraints' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_restraints' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'restrained to planar ring' save_ save__atom_site.symmetry_multiplicity _item_description.description ; The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography, Vol. A (1987). ; _item.name '_atom_site.symmetry_multiplicity' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_symmetry_multiplicity' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 192 192 192 1 1 1 _item_type.code int save_ save__atom_site.thermal_displace_type _item_description.description ; A standard code used to describe the type of atomic displacement parameters used for the site. ; _item.name '_atom_site.thermal_displace_type' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_thermal_displace_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' save_ save__atom_site.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; _item.name '_atom_site.type_symbol' _item.mandatory_code yes _item_aliases.alias_name '_atom_site_type_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__atom_site.U_equiv_geom_mean _item_description.description ; Equivalent isotropic atomic displacement parameter, U~equiv~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~equiv~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U~ij~ ; _item.name '_atom_site.U_equiv_geom_mean' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_U_equiv_geom_mean' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 10.0 10.0 10.0 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_equiv_geom_mean_esd' associated_esd '_atom_site.B_equiv_geom_mean' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.U_equiv_geom_mean_esd _item_description.description ; The estimated standard deviation of _atom_site.U_equiv_geom_mean. ; _item.name '_atom_site.U_equiv_geom_mean_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_equiv_geom_mean' associated_value '_atom_site.B_equiv_geom_mean' conversion_constant _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.U_iso_or_equiv _item_description.description ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~equiv~, calculated from anisotropic atomic displacement parameters. U~equiv~ = (1/3) sum~i~[sum~j~(U~ij~ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; _item.name '_atom_site.U_iso_or_equiv' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_U_iso_or_equiv' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 10.0 10.0 10.0 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_iso_or_equiv_esd' associated_esd '_atom_site.B_iso_or_equiv' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.U_iso_or_equiv_esd _item_description.description ; The estimated standard deviation of _atom_site.U_iso_or_equiv. ; _item.name '_atom_site.U_iso_or_equiv_esd' _item.category_id atom_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_iso_or_equiv' associated_value '_atom_site.B_iso_or_equiv_esd' conversion_constant _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.Wyckoff_symbol _item_description.description ; The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987). ; _item.name '_atom_site.Wyckoff_symbol' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Wyckoff_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ ######################### ## ATOM_SITE_ANISOTROP ## ######################### save_ATOM_SITE_ANISOTROP _category.description ; Data items in the ATOM_SITE_ANISOTROP category record details about temperature or thermal displacement factors, if those data items are contained in a separate list from the ATOM_SITE list. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used. ; _category.id atom_site_anisotrop _category.mandatory_code no _category_key.name '_atom_site_anisotrop.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [(1985). Acta Cryst. B41 255-262]. ; ; loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] 1 O 8642 4866 7299 -342 -258 -1427 2 C 5174 4871 6243 -1885 -2051 -1377 3 C 6202 5020 4395 -1130 -556 -632 4 O 4224 4700 5046 1105 -161 345 5 C 8684 4688 4171 -1850 -433 -292 6 O 11226 5255 3532 -341 2685 1328 7 C 10214 2428 5614 -2610 -1940 902 8 C 4590 3488 5827 751 -770 986 9 N 5014 4434 3447 -17 -1593 539 # ---- abbreviated ---- ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_site_anisotrop.B[1][1] _item_description.description ; The [1][1] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site_anisotrop.B[1][1]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_B_11' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][1]_esd' associated_esd '_atom_site.aniso_U[1][1]' conversion_constant '_atom_site_anisotrop.U[1][1]' conversion_constant '_atom_site.aniso_B[1][1]' alternate_exclusive '_atom_site.aniso_U[1][1]' alternate_exclusive '_atom_site_anisotrop.U[1][1]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[1][1]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[1][1]. ; _item.name '_atom_site_anisotrop.B[1][1]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][1]' associated_value '_atom_site.aniso_U[1][1]_esd' conversion_constant '_atom_site_anisotrop.U[1][1]_esd' conversion_constant '_atom_site.aniso_B[1][1]_esd' alternate_exclusive '_atom_site.aniso_U[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][1]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[1][2] _item_description.description ; The [1][2] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site_anisotrop.B[1][2]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_B_12' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][2]_esd' associated_esd '_atom_site.aniso_U[1][2]' conversion_constant '_atom_site_anisotrop.U[1][2]' conversion_constant '_atom_site.aniso_B[1][2]' alternate_exclusive '_atom_site.aniso_U[1][2]' alternate_exclusive '_atom_site_anisotrop.U[1][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[1][2]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[1][2]. ; _item.name '_atom_site_anisotrop.B[1][2]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][2]' associated_value '_atom_site.aniso_U[1][2]_esd' conversion_constant '_atom_site_anisotrop.U[1][2]_esd' conversion_constant '_atom_site.aniso_B[1][2]_esd' alternate_exclusive '_atom_site.aniso_U[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[1][3] _item_description.description ; The [1][3] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site_anisotrop.B[1][3]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_B_13' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][3]_esd' associated_esd '_atom_site.aniso_U[1][3]' conversion_constant '_atom_site_anisotrop.U[1][3]' conversion_constant '_atom_site.aniso_B[1][3]' alternate_exclusive '_atom_site.aniso_U[1][3]' alternate_exclusive '_atom_site_anisotrop.U[1][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[1][3]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[1][3]. ; _item.name '_atom_site_anisotrop.B[1][3]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[1][3]' associated_value '_atom_site.aniso_U[1][3]_esd' conversion_constant '_atom_site_anisotrop.U[1][3]_esd' conversion_constant '_atom_site.aniso_B[1][3]_esd' alternate_exclusive '_atom_site.aniso_U[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[2][2] _item_description.description ; The [2][2] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site_anisotrop.B[2][2]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_B_22' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[2][2]_esd' associated_esd '_atom_site.aniso_U[2][2]' conversion_constant '_atom_site_anisotrop.U[2][2]' conversion_constant '_atom_site.aniso_B[2][2]' alternate_exclusive '_atom_site.aniso_U[2][2]' alternate_exclusive '_atom_site_anisotrop.U[2][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[2][2]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[2][2]. ; _item.name '_atom_site_anisotrop.B[2][2]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[2][2]' associated_value '_atom_site.aniso_U[2][2]_esd' conversion_constant '_atom_site_anisotrop.U[2][2]_esd' conversion_constant '_atom_site.aniso_B[2][2]_esd' alternate_exclusive '_atom_site.aniso_U[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[2][3] _item_description.description ; The [2][3] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site_anisotrop.B[2][3]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_B_23' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[2][3]_esd' associated_esd '_atom_site.aniso_U[2][3]' conversion_constant '_atom_site_anisotrop.U[2][3]' conversion_constant '_atom_site.aniso_B[2][3]' alternate_exclusive '_atom_site.aniso_U[2][3]' alternate_exclusive '_atom_site_anisotrop.U[2][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[2][3]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[2][3]. ; _item.name '_atom_site_anisotrop.B[2][3]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[2][3]' associated_value '_atom_site.aniso_U[2][3]_esd' conversion_constant '_atom_site_anisotrop.U[2][3]_esd' conversion_constant '_atom_site.aniso_B[2][3]_esd' alternate_exclusive '_atom_site.aniso_U[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[3][3] _item_description.description ; The [3][3] element of the anisotropic thermal displacement matrix B, which appears in the structure factor term as: T = exp{-1/4 sum~i~[sum~j~(B~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site_anisotrop.B[3][3]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_B_33' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[3][3]_esd' associated_esd '_atom_site.aniso_U[3][3]' conversion_constant '_atom_site_anisotrop.U[3][3]' conversion_constant '_atom_site.aniso_B[3][3]' alternate_exclusive '_atom_site.aniso_U[3][3]' alternate_exclusive '_atom_site_anisotrop.U[3][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.B[3][3]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.B[3][3]. ; _item.name '_atom_site_anisotrop.B[3][3]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.B[3][3]' associated_value '_atom_site.aniso_U[3][3]_esd' conversion_constant '_atom_site_anisotrop.U[3][3]_esd' conversion_constant '_atom_site.aniso_B[3][3]_esd' alternate_exclusive '_atom_site.aniso_U[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[3][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site_anisotrop.ratio _item_description.description ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; _item.name '_atom_site_anisotrop.ratio' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_ratio' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_related.related_name '_atom_site.aniso_ratio' _item_related.function_code alternate_exclusive _item_type.code float save_ save__atom_site_anisotrop.id _item_description.description ; This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_atom_site_anisotrop.id' _item.mandatory_code yes _item_aliases.alias_name '_atom_site_aniso_label' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__atom_site_anisotrop.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; _item.name '_atom_site_anisotrop.type_symbol' _item.mandatory_code yes _item_aliases.alias_name '_atom_site_aniso_type_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__atom_site_anisotrop.U[1][1] _item_description.description ; The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site_anisotrop.U[1][1]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_U_11' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][1]_esd' associated_esd '_atom_site.aniso_B[1][1]' conversion_constant '_atom_site_anisotrop.B[1][1]' conversion_constant '_atom_site.aniso_B[1][1]' alternate_exclusive '_atom_site.aniso_U[1][1]' alternate_exclusive '_atom_site_anisotrop.B[1][1]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[1][1]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[1][1]. ; _item.name '_atom_site_anisotrop.U[1][1]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][1]' associated_value '_atom_site.aniso_B[1][1]_esd' conversion_constant '_atom_site_anisotrop.B[1][1]_esd' conversion_constant '_atom_site.aniso_B[1][1]_esd' alternate_exclusive '_atom_site.aniso_U[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][1]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[1][2] _item_description.description ; The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site_anisotrop.U[1][2]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_U_12' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][2]_esd' associated_esd '_atom_site.aniso_B[1][2]' conversion_constant '_atom_site_anisotrop.B[1][2]' conversion_constant '_atom_site.aniso_B[1][2]' alternate_exclusive '_atom_site.aniso_U[1][2]' alternate_exclusive '_atom_site_anisotrop.B[1][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[1][2]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[1][2]. ; _item.name '_atom_site_anisotrop.U[1][2]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][2]' associated_value '_atom_site.aniso_B[1][2]_esd' conversion_constant '_atom_site_anisotrop.B[1][2]_esd' conversion_constant '_atom_site.aniso_B[1][2]_esd' alternate_exclusive '_atom_site.aniso_U[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[1][3] _item_description.description ; The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site_anisotrop.U[1][3]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_U_13' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][3]_esd' associated_esd '_atom_site.aniso_B[1][3]' conversion_constant '_atom_site_anisotrop.B[1][3]' conversion_constant '_atom_site.aniso_B[1][3]' alternate_exclusive '_atom_site.aniso_U[1][3]' alternate_exclusive '_atom_site_anisotrop.B[1][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[1][3]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[1][3]. ; _item.name '_atom_site_anisotrop.U[1][3]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[1][3]' associated_value '_atom_site.aniso_B[1][3]_esd' conversion_constant '_atom_site_anisotrop.B[1][3]_esd' conversion_constant '_atom_site.aniso_B[1][3]_esd' alternate_exclusive '_atom_site.aniso_U[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[2][2] _item_description.description ; The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site_anisotrop.U[2][2]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_U_22' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[2][2]_esd' associated_esd '_atom_site.aniso_B[2][2]' conversion_constant '_atom_site_anisotrop.B[2][2]' conversion_constant '_atom_site.aniso_B[2][2]' alternate_exclusive '_atom_site.aniso_U[2][2]' alternate_exclusive '_atom_site_anisotrop.B[2][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[2][2]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[2][2]. ; _item.name '_atom_site_anisotrop.U[2][2]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[2][2]' associated_value '_atom_site.aniso_B[2][2]_esd' conversion_constant '_atom_site_anisotrop.B[2][2]_esd' conversion_constant '_atom_site.aniso_B[2][2]_esd' alternate_exclusive '_atom_site.aniso_U[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[2][3] _item_description.description ; The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site_anisotrop.U[2][3]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_U_23' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[2][3]_esd' associated_esd '_atom_site.aniso_B[2][3]' conversion_constant '_atom_site_anisotrop.B[2][3]' conversion_constant '_atom_site.aniso_B[2][3]' alternate_exclusive '_atom_site.aniso_U[2][3]' alternate_exclusive '_atom_site_anisotrop.B[2][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[2][3]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[2][3]. ; _item.name '_atom_site_anisotrop.U[2][3]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[2][3]' associated_value '_atom_site.aniso_B[2][3]_esd' conversion_constant '_atom_site_anisotrop.B[2][3]_esd' conversion_constant '_atom_site.aniso_B[2][3]_esd' alternate_exclusive '_atom_site.aniso_U[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[3][3] _item_description.description ; The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure factor term: T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site_anisotrop.U[3][3]' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_aliases.alias_name '_atom_site_aniso_U_33' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[3][3]_esd' associated_esd '_atom_site.aniso_B[3][3]' conversion_constant '_atom_site_anisotrop.B[3][3]' conversion_constant '_atom_site.aniso_B[3][3]' alternate_exclusive '_atom_site.aniso_U[3][3]' alternate_exclusive '_atom_site_anisotrop.B[3][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site_anisotrop.U[3][3]_esd _item_description.description ; The estimated standard deviation of _atom_site_anisotrop.U[3][3]. ; _item.name '_atom_site_anisotrop.U[3][3]_esd' _item.category_id atom_site_anisotrop _item.mandatory_code no _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site_anisotrop.U[3][3]' associated_value '_atom_site.aniso_B[3][3]_esd' conversion_constant '_atom_site_anisotrop.B[3][3]_esd' conversion_constant '_atom_site.aniso_B[3][3]_esd' alternate_exclusive '_atom_site.aniso_U[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[3][3]_esd' alternate_exclusive _item_type.code float _item_units.code angstroms_squared save_ ################ ## ATOM_SITES ## ################ save_ATOM_SITES _category.description ; Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. ; _category.id atom_sites _category.mandatory_code no _category_key.name '_atom_sites.entry_id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and/or laboratory records for the structure corresponding to PDB entry 5HVP ; ; _atom_sites.entry_id '5HVP' _atom_sites.Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites.Cartn_transf_matrix[1][1] 58.39 _atom_sites.Cartn_transf_matrix[1][2] 0.00 _atom_sites.Cartn_transf_matrix[1][3] 0.00 _atom_sites.Cartn_transf_matrix[2][1] 0.00 _atom_sites.Cartn_transf_matrix[2][2] 86.70 _atom_sites.Cartn_transf_matrix[2][3] 0.00 _atom_sites.Cartn_transf_matrix[3][1] 0.00 _atom_sites.Cartn_transf_matrix[3][2] 0.00 _atom_sites.Cartn_transf_matrix[3][3] 46.27 _atom_sites.Cartn_transf_vector[1] 0.00 _atom_sites.Cartn_transf_vector[2] 0.00 _atom_sites.Cartn_transf_vector[3] 0.00 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_sites.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_atom_sites.entry_id' _item.mandatory_code yes save_ save__atom_sites.Cartn_transf_matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[1][1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_11' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[1][2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_12' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[1][3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_13' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[2][1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_21' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[2][2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_22' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[2][3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_23' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[3][1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_31' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[3][2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_32' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_matrix[3][3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_matrix_33' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.Cartn_transf_vector[1] _item_description.description ; The [1] element of the 3 element vector and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_vector[1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_vector_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__atom_sites.Cartn_transf_vector[2] _item_description.description ; The [2] element of the 3 element vector and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_vector[2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_vector_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__atom_sites.Cartn_transf_vector[3] _item_description.description ; The [3] element of the 3 element vector and used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.Cartn_transf_vector[3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_tran_vector_3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__atom_sites.Cartn_transform_axes _item_description.description ; A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites.Cartn_transf_matrix. ; _item.name '_atom_sites.Cartn_transform_axes' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_Cartn_transform_axes' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'a parallel to x; b in the plane of y & z' save_ save__atom_sites.fract_transf_matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[1][1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_11' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[1][2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_12' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[1][3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_13' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[2][1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_21' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[2][2] _item_description.description ; The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[2][2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_22' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[2][3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_23' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[3][1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_31' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[3][2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_32' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_matrix[3][3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_matrix_33' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__atom_sites.fract_transf_vector[1] _item_description.description ; The [1] element of the 3 element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_vector[1]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_vector_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__atom_sites.fract_transf_vector[2] _item_description.description ; The [2] element of the 3 element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_vector[2]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_vector_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__atom_sites.fract_transf_vector[3] _item_description.description ; The [3] element of the 3 element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; _item.name '_atom_sites.fract_transf_vector[3]' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_fract_tran_vector_3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__atom_sites.solution_primary _item_description.description ; A code which identifies the methods used to locate the initial atomic sites. The solution_primary code identifies how the first atom sites were determined. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_sites.solution_primary' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_solution_primary' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' save_ save__atom_sites.solution_secondary _item_description.description ; A code which identifies the methods used to locate the initial atomic sites. The solution_secondary code identifies how the non-hydrogen sites not include in solution_primary were located. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_sites.solution_secondary' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_solution_secondary' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' save_ save__atom_sites.solution_hydrogens _item_description.description ; A code which identifies the methods used to locate the initial atomic sites. The solution_hydrogens code identifies how the hydrogens were located. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_sites.solution_hydrogens' _item.category_id atom_sites _item.mandatory_code no _item_aliases.alias_name '_atom_sites_solution_hydrogens' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail difmap 'difference Fourier map' vecmap 'real-space vector search' heavy 'heavy-atom method' direct 'structure-invariant direct methods' geom 'inferred from neighbouring sites' disper 'anomalous-dispersion techniques' isomor 'isomorphous structure methods' save_ #################### ## ATOM_SITES_ALT ## #################### save_ATOM_SITES_ALT _category.description ; Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modeled in alternative conformations in this data block. ; _category.id atom_sites_alt _category.mandatory_code no _category_key.name '_atom_sites_alt.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _atom_sites_alt.id _atom_sites_alt.details '.' ; Atom sites with the alternative id set to null are not modeled in alternative conformations ; '1' ; Atom sites with the alternative id set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative id 2. The conformations of amino acid side chains and solvent atoms with alternative id set to 1 correlate with the conformation of the inhibitor marked with alternative id 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor. ; '2' ; Atom sites with the alternative id set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative id 1. The conformations of amino acid side chains and solvent atoms with alternative id set to 2 correlate with the conformation of the inhibitor marked with alternative id 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor. ; '3' ; Atom sites with the alternative id set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative id 4. The conformations of amino acid side chains and solvent atoms with alternative id set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; '4' ; Atom sites with the alternative id set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative id 3. The conformations of amino acid side chains and solvent atoms with alternative id set to 4 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_sites_alt.details _item_description.description ; A description of special aspects of the modeling of atoms in alternative conformations. ; _item.name '_atom_sites_alt.details' _item.category_id atom_sites_alt _item.mandatory_code no _item_type.code text save_ save__atom_sites_alt.id _item_description.description ; The value of _atom_sites_alt.id must uniquely identify a record in the _atom_sites_alt. list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_sites_alt.id' atom_sites_alt yes '_atom_site.label_alt_id' atom_site no '_atom_sites_alt_gen.alt_id' atom_sites_alt_gen yes '_geom_angle.atom_site_label_alt_id_1' geom_angle no '_geom_angle.atom_site_label_alt_id_2' geom_angle no '_geom_angle.atom_site_label_alt_id_3' geom_angle no '_geom_bond.atom_site_label_alt_id_1' geom_bond no '_geom_bond.atom_site_label_alt_id_2' geom_bond no '_geom_contact.atom_site_label_alt_id_1' geom_contact no '_geom_contact.atom_site_label_alt_id_2' geom_contact no '_geom_hbond.atom_site_label_alt_id_A' geom_hbond no '_geom_hbond.atom_site_label_alt_id_D' geom_hbond no '_geom_hbond.atom_site_label_alt_id_H' geom_hbond no '_geom_torsion.atom_site_label_alt_id_1' geom_torsion no '_geom_torsion.atom_site_label_alt_id_2' geom_torsion no '_geom_torsion.atom_site_label_alt_id_3' geom_torsion no '_geom_torsion.atom_site_label_alt_id_4' geom_torsion no '_struct_conn.ptnr1_label_alt_id' struct_conn no '_struct_conn.ptnr2_label_alt_id' struct_conn no '_struct_mon_nucl.label_alt_id' struct_mon_nucl yes '_struct_mon_prot.label_alt_id' struct_mon_prot yes '_struct_mon_prot_cis.label_alt_id' struct_mon_prot_cis yes '_struct_ncs_dom_lim.beg_label_alt_id' struct_ncs_dom_lim yes '_struct_ncs_dom_lim.end_label_alt_id' struct_ncs_dom_lim yes '_struct_site_gen.label_alt_id' struct_site_gen yes loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.label_alt_id' '_atom_sites_alt.id' '_atom_sites_alt_gen.alt_id' '_atom_sites_alt.id' '_geom_angle.atom_site_label_alt_id_1' '_atom_site.label_alt_id' '_geom_angle.atom_site_label_alt_id_2' '_atom_site.label_alt_id' '_geom_angle.atom_site_label_alt_id_3' '_atom_site.label_alt_id' '_geom_bond.atom_site_label_alt_id_1' '_atom_site.label_alt_id' '_geom_bond.atom_site_label_alt_id_2' '_atom_site.label_alt_id' '_geom_contact.atom_site_label_alt_id_1' '_atom_site.label_alt_id' '_geom_contact.atom_site_label_alt_id_2' '_atom_site.label_alt_id' '_geom_hbond.atom_site_label_alt_id_A' '_atom_site.label_alt_id' '_geom_hbond.atom_site_label_alt_id_D' '_atom_site.label_alt_id' '_geom_hbond.atom_site_label_alt_id_H' '_atom_site.label_alt_id' '_geom_torsion.atom_site_label_alt_id_1' '_atom_site.label_alt_id' '_geom_torsion.atom_site_label_alt_id_2' '_atom_site.label_alt_id' '_geom_torsion.atom_site_label_alt_id_3' '_atom_site.label_alt_id' '_geom_torsion.atom_site_label_alt_id_4' '_atom_site.label_alt_id' '_struct_conn.ptnr1_label_alt_id' '_atom_site.label_alt_id' '_struct_conn.ptnr2_label_alt_id' '_atom_site.label_alt_id' '_struct_mon_nucl.label_alt_id' '_atom_site.label_alt_id' '_struct_mon_prot.label_alt_id' '_atom_site.label_alt_id' '_struct_mon_prot_cis.label_alt_id' '_atom_site.label_alt_id' '_struct_ncs_dom_lim.beg_label_alt_id' '_atom_site.label_alt_id' '_struct_ncs_dom_lim.end_label_alt_id' '_atom_site.label_alt_id' '_struct_site_gen.label_alt_id' '_atom_site.label_alt_id' _item_type.code code loop_ _item_examples.case 'orientation 1' 'molecule abc' save_ ######################## ## ATOM_SITES_ALT_ENS ## ######################## save_ATOM_SITES_ALT_ENS _category.description ; Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation ids. ; _category.id atom_sites_alt_ens _category.mandatory_code no _category_key.name '_atom_sites_alt_ens.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _atom_sites_alt_ens.id _atom_sites_alt_ens.details 'Ensemble 1-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric, alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (id=1) and the amino acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (id=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 1-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (id=1) and the amino acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (id=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (id=2) and the amino acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (id=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (id=2) and the amino acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (id=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_sites_alt_ens.details _item_description.description ; A description of special aspects of the ensemble structure generated from atoms with various alternative ids. ; _item.name '_atom_sites_alt_ens.details' _item.category_id atom_sites_alt_ens _item.mandatory_code no _item_type.code text save_ save__atom_sites_alt_ens.id _item_description.description ; The value of _atom_sites_alt_ens.id must uniquely identify a record in the _atom_sites_alt_ens. list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_sites_alt_ens.id' atom_sites_alt_ens yes '_atom_sites_alt_gen.ens_id' atom_sites_alt_gen yes loop_ _item_linked.child_name _item_linked.parent_name '_atom_sites_alt_gen.ens_id' '_atom_sites_alt_ens.id' _item_type.code code save_ ######################## ## ATOM_SITES_ALT_GEN ## ######################## save_ATOM_SITES_ALT_GEN _category.description ; Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure. ; _category.id atom_sites_alt_gen _category.mandatory_code no loop_ _category_key.name '_atom_sites_alt_gen.ens_id' '_atom_sites_alt_gen.alt_id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _atom_sites_alt_gen.ens_id _atom_sites_alt_gen.alt_id 'Ensemble 1-A' '.' 'Ensemble 1-A' '1' 'Ensemble 1-A' '3' 'Ensemble 1-B' '.' 'Ensemble 1-B' '1' 'Ensemble 1-B' '4' 'Ensemble 2-A' '.' 'Ensemble 2-A' '2' 'Ensemble 2-A' '3' 'Ensemble 2-B' '.' 'Ensemble 2-B' '2' 'Ensemble 2-B' '4' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_sites_alt_gen.alt_id _item_description.description ; This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; _item.name '_atom_sites_alt_gen.alt_id' _item.mandatory_code yes save_ save__atom_sites_alt_gen.ens_id _item_description.description ; This data item is a pointer to _atom_sites_alt_ens.id in the ATOM_SITES_ALT_ENS category. ; _item.name '_atom_sites_alt_gen.ens_id' _item.mandatory_code yes save_ ######################### ## ATOM_SITES_FOOTNOTE ## ######################### save_ATOM_SITES_FOOTNOTE _category.description ; Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or group of atom sites. ; _category.id atom_sites_footnote _category.mandatory_code no _category_key.name '_atom_sites_footnote.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative ids *1* and *2*. ; 2 ; Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative id *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative id *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 3 ; The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative id *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative id *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 4 ; Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor. ; 5 ; The positions of these water molecules correlate with alternative orientations of amino acid side chains that do not correlate with alternative orientations of the inhibitor. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_sites_footnote.id _item_description.description ; A code that identifies the footnote. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_sites_footnote.id' atom_sites_footnote yes '_atom_site.footnote_id' atom_site no loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.footnote_id' '_atom_sites_footnote.id' _item_type.code code loop_ _item_examples.case 'a' 'b' '1' '2' save_ save__atom_sites_footnote.text _item_description.description ; The text of the footnote. Footnotes are used to describe an atom site or group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modeled, among many other possibilities. ; _item.name '_atom_sites_footnote.text' _item.category_id atom_sites_footnote _item.mandatory_code no _item_type.code text save_ ############### ## ATOM_TYPE ## ############### save_ATOM_TYPE _category.description ; Data items in the ATOM_TYPE category record details about properties of the atoms that occupy the atom sites, such as the atomic scattering factors. ; _category.id atom_type _category.mandatory_code no _category_key.name '_atom_type.symbol' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.scat_Cromer_Mann_a1 _atom_type.scat_Cromer_Mann_a2 _atom_type.scat_Cromer_Mann_a3 _atom_type.scat_Cromer_Mann_a4 _atom_type.scat_Cromer_Mann_b1 _atom_type.scat_Cromer_Mann_b2 _atom_type.scat_Cromer_Mann_b3 _atom_type.scat_Cromer_Mann_b4 _atom_type.scat_Cromer_Mann_c C 0 2.31000 20.8439 1.02000 10.2075 1.58860 0.568700 0.865000 51.6512 0.21560 N 0 12.2126 0.005700 3.13220 9.89330 2.01250 28.9975 1.16630 0.582600 -11.529 O 0 3.04850 13.2771 2.28680 5.70110 1.54630 0.323900 0.867000 32.9089 0.250800 S 0 6.90530 1.46790 5.20340 22.2151 1.43790 0.253600 1.58630 56.1720 0.866900 CL -1 18.2915 0.006600 7.20840 1.17170 6.53370 19.5424 2.33860 60.4486 -16.378 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.number_in_cell _atom_type.scat_dispersion_real _atom_type.scat_dispersion_imag _atom_type.scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_type.analytical_mass_percent _item_description.description ; Mass percentage of this atom type derived from chemical analysis. ; _item.name '_atom_type.analytical_mass_percent' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_analytical_mass_%' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__atom_type.description _item_description.description ; A description of the atom(s) designated by this atom type. In most cases this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; _item.name '_atom_type.description' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_description' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'deuterium' '0.34Fe+0.66Ni' save_ save__atom_type.number_in_cell _item_description.description ; Total number of atoms of this atom type in the unit cell. ; _item.name '_atom_type.number_in_cell' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_number_in_cell' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__atom_type.oxidation_number _item_description.description ; Formal oxidation state of this atom type in the structure. ; _item.name '_atom_type.oxidation_number' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_oxidation_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0 loop_ _item_range.maximum _item_range.minimum 6 6 6 -6 -6 -6 _item_type.code int save_ save__atom_type.radius_bond _item_description.description ; The effective intramolecular bonding radius in angstroms of this atom type. ; _item.name '_atom_type.radius_bond' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_radius_bond' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 4.0 4.0 4.0 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__atom_type.radius_contact _item_description.description ; The effective intermolecular bonding radius in angstroms of this atom type. ; _item.name '_atom_type.radius_contact' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_radius_contact' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 4.0 4.0 4.0 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__atom_type.scat_Cromer_Mann_a1 _item_description.description ; The a1 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_a1' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_a2 _item_description.description ; The a2 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_a2' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_a3 _item_description.description ; The a3 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_a3' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_a4 _item_description.description ; The a4 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_a4' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_a4' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_b1 _item_description.description ; The b1 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_b1' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_b2 _item_description.description ; The b2 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_b2' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_b3 _item_description.description ; The b3 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_b3' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b4' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_b4 _item_description.description ; The b4 Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_b4' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_b4' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_c' _item_type.code float save_ save__atom_type.scat_Cromer_Mann_c _item_description.description ; The c Cromer-Mann scattering-factor coefficient used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography, Vol. IV, (1974). Table 2.2B. or: International Tables for Crystallography, Vol. C, (1991). Tables 6.1.1.4 and 6.1.1.5. ; _item.name '_atom_type.scat_Cromer_Mann_c' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_Cromer_Mann_c' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_type.scat_Cromer_Mann_a1' '_atom_type.scat_Cromer_Mann_a2' '_atom_type.scat_Cromer_Mann_a3' '_atom_type.scat_Cromer_Mann_a4' '_atom_type.scat_Cromer_Mann_b1' '_atom_type.scat_Cromer_Mann_b2' '_atom_type.scat_Cromer_Mann_b3' '_atom_type.scat_Cromer_Mann_b4' _item_type.code float save_ save__atom_type.scat_dispersion_imag _item_description.description ; The imaginary component of the anomalous dispersion scattering factors, f'' (in electrons) for this atom type and the radiation identified by _diffrn_radiation_wavelength.id. ; _item.name '_atom_type.scat_dispersion_imag' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_dispersion_imag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_dependent.dependent_name '_atom_type.scat_dispersion_real' _item_type.code float save_ save__atom_type.scat_dispersion_real _item_description.description ; The real component of the anomalous dispersion scattering factors, and f' (in electrons) for this atom type and the radiation identified by _diffrn_radiation_wavelength.id. ; _item.name '_atom_type.scat_dispersion_real' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_dispersion_real' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0.0 _item_dependent.dependent_name '_atom_type.scat_dispersion_imag' _item_type.code float save_ save__atom_type.scat_length_neutron _item_description.description ; The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment. ; _item.name '_atom_type.scat_length_neutron' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_length_neutron' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_units.code femtometres save_ save__atom_type.scat_source _item_description.description ; Reference to source of scattering factors used for this atom type. ; _item.name '_atom_type.scat_source' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_source' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'International Tables Vol IV Table 2.4.6B' save_ save__atom_type.scat_versus_stol_list _item_description.description ; A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended. ; _item.name '_atom_type.scat_versus_stol_list' _item.category_id atom_type _item.mandatory_code no _item_aliases.alias_name '_atom_type_scat_versus_stol_list' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__atom_type.symbol _item_description.description ; The code used to identify the atom specie(s) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underline with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_type.symbol' atom_type yes '_atom_site.type_symbol' atom_site yes '_atom_site_anisotrop.type_symbol' atom_site_anisotrop yes '_chemical_conn_atom.type_symbol' chemical_conn_atom yes '_chem_comp_atom.type_symbol' chem_comp_atom yes '_phasing_MIR_der_site.atom_type_symbol' phasing_MIR_der_site yes _item_aliases.alias_name '_atom_type_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.type_symbol' '_atom_type.symbol' '_atom_site_anisotrop.type_symbol' '_atom_type.symbol' '_chemical_conn_atom.type_symbol' '_atom_type.symbol' '_chem_comp_atom.type_symbol' '_atom_type.symbol' '_phasing_MIR_der_site.atom_type_symbol' '_atom_type.symbol' _item_type.code code loop_ _item_examples.case 'C' 'Cu2+' 'H(SDS)' 'dummy' 'FeNi' save_ ########### ## AUDIT ## ########### save_AUDIT _category.description ; Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items (in the JOURNAL category) that describe the time course of publication of the material in the data block. ; _category.id audit _category.mandatory_code no _category_key.name '_audit.revision_id' loop_ _category_group.id 'inclusive_group' 'audit_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _audit.revision_id 1 _audit.creation_date '1992-12-08' _audit.creation_method ; Created by hand from PDB entry 5HVP, from the JBC paper describing this structure and from laboratory records ; _audit.update_record ; 1992-12-09 adjusted to reflect comments from Brian McKeever 1992-12-10 adjusted to reflect comments from Helen Berman 1992-12-12 adjusted to reflect comments from Keith Watenpaugh ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _audit.creation_date 1991-03-20 _audit.creation_method from_xtal_archive_file_using_CIFIO _audit.update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor with diagram as manuscript HL7. 1991-04-17 adjustments based on first referees report. 1991-04-18 adjustments based on second referees report. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__audit.creation_date _item_description.description ; A date that the data block was created. The date format is yyyy-mm-dd. ; _item.name '_audit.creation_date' _item.category_id audit _item.mandatory_code no _item_aliases.alias_name '_audit_creation_date' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd _item_examples.case '1990-07-12' save_ save__audit.creation_method _item_description.description ; A description of how data were entered into the data block. ; _item.name '_audit.creation_method' _item.category_id audit _item.mandatory_code no _item_aliases.alias_name '_audit_creation_method' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'spawned by the program QBEE' save_ save__audit.revision_id _item_description.description ; The value of _audit.revision_id must uniquely identify a record in the AUDIT list. ; _item.name '_audit.revision_id' _item.category_id audit _item.mandatory_code yes _item_type.code code _item_examples.case 'rev1' save_ save__audit.update_record _item_description.description ; A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. ; _item.name '_audit.update_record' _item.category_id audit _item.mandatory_code no _item_aliases.alias_name '_audit_update_record' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case '1990-07-15 Updated by the Co-editor' save_ ################## ## AUDIT_AUTHOR ## ################## save_AUDIT_AUTHOR _category.description ; Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. ; _category.id audit_author _category.mandatory_code no _category_key.name '_audit_author.name' loop_ _category_group.id 'inclusive_group' 'audit_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _audit_author.name _audit_author.address 'Fitzgerald, Paula M.D.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 'McKeever, Brian M.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 'Van Middlesworth, J.F.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 'Springer, James P.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__audit_author.address _item_description.description ; The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name. ; _item.name '_audit_author.address' _item.category_id audit_author _item.mandatory_code no _item_aliases.alias_name '_audit_author_address' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Department Institute Street City and postcode COUNTRY ; save_ save__audit_author.name _item_description.description ; The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic compoents, precedes the first name(s) or initial(s). ; _item.name '_audit_author.name' _item.category_id audit_author _item.mandatory_code yes _item_aliases.alias_name '_audit_author_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' save_ ################### ## AUDIT_CONFORM ## ################### save_AUDIT_CONFORM _category.description ; Data items in the AUDIT_CONFORM category described the dictionary versions against which the data names appearing in the current data block are conformant. ; _category.id audit_conform _category.mandatory_code no loop_ _category_key.name '_audit_conform.dict_name' '_audit_conform.dict_version' loop_ _category_group.id 'inclusive_group' 'audit_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - Any file conforming to the current CIF core dictionary. ; ; _audit_conform.dict_name cif_core.dic _audit_conform.dict_version 2.0 _audit_conform.dict_location ftp://ftp.iucr.ac.uk/pub/cifdic.c96 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__audit_conform.dict_location _item_description.description ; A file name or uniform resource locator (URL) where the conformant dictionary resides. ; _item.name '_audit_conform.dict_location' _item.category_id audit_conform _item.mandatory_code no _item_aliases.alias_name '_audit_conform_dict_location' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__audit_conform.dict_name _item_description.description ; The string identifying the highest-level dictionary defining datanames used in this file. ; _item.name '_audit_conform.dict_name' _item.category_id audit_conform _item.mandatory_code no _item_aliases.alias_name '_audit_conform_dict_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__audit_conform.dict_version _item_description.description ; The version number of the conformant dictionary. ; _item.name '_audit_conform.dict_version' _item.category_id audit_conform _item.mandatory_code no _item_aliases.alias_name '_audit_conform_dict_version' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ ########################## ## AUDIT_CONTACT_AUTHOR ## ########################## save_AUDIT_CONTACT_AUTHOR _category.description ; Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. ; _category.id audit_contact_author _category.mandatory_code no _category_key.name '_audit_contact_author.name' loop_ _category_group.id 'inclusive_group' 'audit_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _audit_contact_author.name 'Fitzgerald, Paula M.D.' _audit_contact_author.address ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; _audit_contact_author.phone '908 594 5510' _audit_contact_author.fax '908 594 6645' _audit_contact_author.email 'paula_fitzgerald@merck.com' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__audit_contact_author.address _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed. ; _item.name '_audit_contact_author.address' _item.category_id audit_contact_author _item.mandatory_code no _item_aliases.alias_name '_audit_contact_author_address' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Department Institute Street City and postcode COUNTRY ; save_ save__audit_contact_author.email _item_description.description ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognisable to international networks. ; _item.name '_audit_contact_author.email' _item.category_id audit_contact_author _item.mandatory_code no _item_aliases.alias_name '_audit_contact_author_email' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'name@host.domain.country' 'bm@iucr.ac.uk' save_ save__audit_contact_author.fax _item_description.description ; The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; _item.name '_audit_contact_author.fax' _item.category_id audit_contact_author _item.mandatory_code no _item_aliases.alias_name '_audit_contact_author_fax' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case '12(34)9477334' '12()349477334' save_ save__audit_contact_author.name _item_description.description ; The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _item.name '_audit_contact_author.name' _item.category_id audit_contact_author _item.mandatory_code yes _item_aliases.alias_name '_audit_contact_author_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' save_ save__audit_contact_author.phone _item_description.description ; The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; _item.name '_audit_contact_author.phone' _item.category_id audit_contact_author _item.mandatory_code no _item_aliases.alias_name '_audit_contact_author_phone' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case '12(34)9477330' '12()349477330' '12(34)9477330x5543' save_ ########## ## CELL ## ########## save_CELL _category.description ; Data items in the CELL category record details about the crystallographic cell parameters. ; _category.id cell _category.mandatory_code no _category_key.name '_cell.entry_id' loop_ _category_group.id 'inclusive_group' 'cell_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _cell.entry_id '5HVP' _cell.length_a 58.39 _cell.length_a_esd 0.05 _cell.length_b 86.70 _cell.length_b_esd 0.12 _cell.length_c 46.27 _cell.length_c_esd 0.06 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.volume 234237 _cell.details ; The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _cell.length_a 5.959 _cell.length_a_esd 0.001 _cell.length_b 14.956 _cell.length_b_esd 0.001 _cell.length_c 19.737 _cell.length_c_esd 0.003 _cell.angle_alpha 90.0 _cell.angle_beta 90.0 _cell.angle_gamma 90.0 _cell.volume 1759.0 _cell.volume_esd 0.3 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__cell.angle_alpha _item_description.description ; Unit-cell angle alpha in degrees of the reported structure. ; _item.name '_cell.angle_alpha' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_angle_alpha' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 90.0 loop_ _item_dependent.dependent_name '_cell.angle_beta' '_cell.angle_gamma' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_cell.angle_alpha_esd' _item_related.function_code associated_esd _item_sub_category.id cell_angle _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__cell.angle_alpha_esd _item_description.description ; The estimated standard deviation of _cell.angle_alpha. ; _item.name '_cell.angle_alpha_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.angle_beta_esd' '_cell.angle_gamma_esd' _item_related.related_name '_cell.angle_alpha' _item_related.function_code associated_value _item_sub_category.id cell_angle_esd _item_type.code float _item_units.code degrees save_ save__cell.angle_beta _item_description.description ; Unit-cell angle beta in degrees of the reported structure. ; _item.name '_cell.angle_beta' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_angle_beta' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 90.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha' '_cell.angle_gamma' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_cell.angle_beta_esd' _item_related.function_code associated_esd _item_sub_category.id cell_angle _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__cell.angle_beta_esd _item_description.description ; The estimated standard deviation of _cell.angle_beta. ; _item.name '_cell.angle_beta_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha_esd' '_cell.angle_gamma_esd' _item_related.related_name '_cell.angle_beta' _item_related.function_code associated_value _item_sub_category.id cell_angle_esd _item_type.code float _item_units.code degrees save_ save__cell.angle_gamma _item_description.description ; Unit-cell angle gamma in degrees of the reported structure. ; _item.name '_cell.angle_gamma' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_angle_gamma' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 90.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha' '_cell.angle_beta' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_cell.angle_gamma_esd' _item_related.function_code associated_esd _item_sub_category.id cell_angle _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__cell.angle_gamma_esd _item_description.description ; The estimated standard deviation of _cell.angle_gamma. ; _item.name '_cell.angle_gamma_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.angle_alpha_esd' '_cell.angle_beta_esd' _item_related.related_name '_cell.angle_gamma' _item_related.function_code associated_value _item_sub_category.id cell_angle_esd _item_type.code float _item_units.code degrees save_ save__cell.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_cell.entry_id' _item.mandatory_code yes save_ save__cell.details _item_description.description ; A description of special aspects of the cell choice, noting possible alternative settings. ; _item.name '_cell.details' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_special_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'pseudo-orthorhombic' ; standard setting from 45 deg rotation around c ; save_ save__cell.formula_units_Z _item_description.description ; The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. ; _item.name '_cell.formula_units_Z' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_formula_units_Z' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int save_ save__cell.length_a _item_description.description ; Unit-cell length a corresponding to the structure reported. ; _item.name '_cell.length_a' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_length_a' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_cell.length_b' '_cell.length_c' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.length_a_esd' _item_related.function_code associated_esd _item_sub_category.id cell_length _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__cell.length_a_esd _item_description.description ; The estimated standard deviation of _cell.length_a. ; _item.name '_cell.length_a_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.length_b_esd' '_cell.length_c_esd' _item_related.related_name '_cell.length_a' _item_related.function_code associated_value _item_sub_category.id cell_length_esd _item_type.code float _item_units.code angstroms save_ save__cell.length_b _item_description.description ; Unit-cell length b corresponding to the structure reported. ; _item.name '_cell.length_b' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_length_b' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_cell.length_b' '_cell.length_c' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.length_b_esd' _item_related.function_code associated_esd _item_sub_category.id cell_length _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__cell.length_b_esd _item_description.description ; The estimated standard deviation of _cell.length_b. ; _item.name '_cell.length_b_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.length_a_esd' '_cell.length_c_esd' _item_related.related_name '_cell.length_b' _item_related.function_code associated_value _item_sub_category.id cell_length_esd _item_type.code float _item_units.code angstroms save_ save__cell.length_c _item_description.description ; Unit-cell length c corresponding to the structure reported. ; _item.name '_cell.length_c' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_length_c' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_cell.length_a' '_cell.length_b' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.length_c_esd' _item_related.function_code associated_esd _item_sub_category.id cell_length _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__cell.length_c_esd _item_description.description ; The estimated standard deviation of _cell.length_c. ; _item.name '_cell.length_c_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_cell.length_a_esd' '_cell.length_b_esd' _item_related.related_name '_cell.length_c' _item_related.function_code associated_value _item_sub_category.id cell_length_esd _item_type.code float _item_units.code angstroms save_ save__cell.volume _item_description.description ; Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = _cell.length_a b = _cell.length_b c = _cell.length_c alpha = _cell.angle_alpha beta = _cell.angle_beta gamma = _cell.angle_gamma ; _item.name '_cell.volume' _item.category_id cell _item.mandatory_code no _item_aliases.alias_name '_cell_volume' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell.volume_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_cubed save_ save__cell.volume_esd _item_description.description ; The estimated standard deviation of _cell.volume. ; _item.name '_cell.volume_esd' _item.category_id cell _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_cell.volume' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms_cubed save_ save__cell.Z_PDB _item_description.description ; The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. This is not a very satisfactory definition, as the multiplicity of macromolecular structures can be different for the different components of the cell. A more useful measure of a "macro- molecular Z" could be obtained by counting the number of times each molecular entity appears in the STRUCT_ASYM list and multiplying by the number of equivalent positions in the unit cell. There would be one such number for each type of molecular entity. ; _item.name '_cell.Z_PDB' _item.category_id cell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int save_ ###################### ## CELL_MEASUREMENT ## ###################### save_CELL_MEASUREMENT _category.description ; Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters. ; _category.id cell_measurement _category.mandatory_code no _category_key.name '_cell_measurement.entry_id' loop_ _category_group.id 'inclusive_group' 'cell_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _cell_measurement.entry_id '5HVP' _cell_measurement.temp 293 _cell_measurement.temp_esd 3 _cell_measurement.theta_min 11 _cell_measurement.theta_max 31 _cell_measurement.wavelength 1.54 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _cell_measurement.temp 293 _cell_measurement.reflns_used 25 _cell_measurement.theta_min 25 _cell_measurement.theta_max 31 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__cell_measurement.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_cell_measurement.entry_id' _item.mandatory_code yes save_ save__cell_measurement.pressure _item_description.description ; The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure used to synthesize the sample). ; _item.name '_cell_measurement.pressure' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_pressure' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_cell_measurement.pressure_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code kilopascals save_ save__cell_measurement.pressure_esd _item_description.description ; The estimated standard deviation of _cell_measurement.pressure. ; _item.name '_cell_measurement.pressure_esd' _item.category_id cell_measurement _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_cell_measurement.pressure' _item_related.function_code associated_value _item_type.code float _item_units.code kilopascals save_ save__cell_measurement.radiation _item_description.description ; Description of the radiation used to measure the unit-cell data. See also _cell_measurement.wavelength. ; _item.name '_cell_measurement.radiation' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_radiation' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'neutron' 'Cu K\a' 'synchrotron' save_ save__cell_measurement.reflns_used _item_description.description ; The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items. ; _item.name '_cell_measurement.reflns_used' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_reflns_used' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__cell_measurement.temp _item_description.description ; The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis). ; _item.name '_cell_measurement.temp' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_temperature' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_cell_measurement.temp_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code kelvins save_ save__cell_measurement.temp_esd _item_description.description ; The estimated standard deviation of _cell_measurement.temp. ; _item.name '_cell_measurement.temp_esd' _item.category_id cell_measurement _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_cell_measurement.temp' _item_related.function_code associated_value _item_type.code float _item_units.code kelvins save_ save__cell_measurement.theta_max _item_description.description ; The maximum theta angle in degrees of reflections used to measure the unit cell. ; _item.name '_cell_measurement.theta_max' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_theta_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__cell_measurement.theta_min _item_description.description ; The minimum theta angle in degrees of reflections used to measure the unit cell. ; _item.name '_cell_measurement.theta_min' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_theta_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__cell_measurement.wavelength _item_description.description ; The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be the specified in the category DIFFRN_RADIATION_WAVELENGTH. ; _item.name '_cell_measurement.wavelength' _item.category_id cell_measurement _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_wavelength' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ ############################ ## CELL_MEASUREMENT_REFLN ## ############################ save_CELL_MEASUREMENT_REFLN _category.description ; Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used in determination of the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data. ; _category.id cell_measurement_refln _category.mandatory_code no loop_ _category_key.name '_cell_measurement_refln.index_h' '_cell_measurement_refln.index_k' '_cell_measurement_refln.index_l' loop_ _category_group.id 'inclusive_group' 'cell_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (not yet published). ; ; loop_ _cell_measurement_refln.index_h _cell_measurement_refln.index_k _cell_measurement_refln.index_l _cell_measurement_refln.theta -2 4 1 8.67 0 3 2 9.45 3 0 2 9.46 -3 4 1 8.93 -2 1 -2 7.53 10 0 0 23.77 0 10 0 23.78 -5 4 1 11.14 # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__cell_measurement_refln.index_h _item_description.description ; Miller index h of a reflection used for measurement of the unit cell. ; _item.name '_cell_measurement_refln.index_h' _item.category_id cell_measurement_refln _item.mandatory_code yes _item_aliases.alias_name '_cell_measurement_refln_index_h' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_cell_measurement_refln.index_k' '_cell_measurement_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__cell_measurement_refln.index_k _item_description.description ; Miller index k of a reflection used for measurement of the unit cell. ; _item.name '_cell_measurement_refln.index_k' _item.category_id cell_measurement_refln _item.mandatory_code yes _item_aliases.alias_name '_cell_measurement_refln_index_k' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_cell_measurement_refln.index_h' '_cell_measurement_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__cell_measurement_refln.index_l _item_description.description ; Miller index l of a reflection used for measurement of the unit cell. ; _item.name '_cell_measurement_refln.index_l' _item.category_id cell_measurement_refln _item.mandatory_code yes _item_aliases.alias_name '_cell_measurement_refln_index_l' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_cell_measurement_refln.index_h' '_cell_measurement_refln.index_k' _item_sub_category.id miller_index _item_type.code int save_ save__cell_measurement_refln.theta _item_description.description ; Theta angle in degrees of a reflection used for measurement of the unit cell. ; _item.name '_cell_measurement_refln.theta' _item.category_id cell_measurement_refln _item.mandatory_code no _item_aliases.alias_name '_cell_measurement_refln_theta' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ ############### ## CHEM_COMP ## ############### save_CHEM_COMP _category.description ; Data items in the CHEM_COMP category give details (such as name, mass, charge, etc.) about each of the chemical components from which the relevant chemical structures can be constructed. The related CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE, etc. categories describe the detailed geometry of these chemical components. ; _category.id chem_comp _category.mandatory_code no _category_key.name '_chem_comp.id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp.id _chem_comp.model_source _chem_comp.name phe '1987 Protin/Prolsq Ideals file' phenylalanine val '1987 Protin/Prolsq Ideals file' alanine # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp.formula _item_description.description ; The formula for the chemical component. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; _item.name '_chem_comp.formula' _item.category_id chem_comp _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'C18 H19 N7 O8 S' save_ save__chem_comp.formula_weight _item_description.description ; Formula mass in daltons of the chemical component. ; _item.name '_chem_comp.formula_weight' _item.category_id chem_comp _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ save__chem_comp.id _item_description.description ; The value of _chem_comp.id must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for amino acids. For nucleic acid polymer entities, this is the one-letter code for the bases. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_comp.id' chem_comp yes '_atom_site.label_comp_id' atom_site no '_chem_comp.mon_nstd_parent_comp_id' chem_comp no '_chem_comp_atom.comp_id' chem_comp_atom yes '_chem_comp_angle.comp_id' chem_comp_angle yes '_chem_comp_bond.comp_id' chem_comp_bond yes '_chem_comp_chir.comp_id' chem_comp_chir yes '_chem_comp_chir_atom.comp_id' chem_comp_chir_atom yes '_chem_comp_plane.comp_id' chem_comp_plane yes '_chem_comp_plane_atom.comp_id' chem_comp_plane_atom yes '_chem_comp_tor.comp_id' chem_comp_tor yes '_chem_comp_tor_value.comp_id' chem_comp_tor_value yes '_entity_poly_seq.mon_id' entity_poly_seq yes '_geom_angle.atom_site_label_comp_id_1' geom_angle no '_geom_angle.atom_site_label_comp_id_2' geom_angle no '_geom_angle.atom_site_label_comp_id_3' geom_angle no '_geom_bond.atom_site_label_comp_id_1' geom_bond no '_geom_bond.atom_site_label_comp_id_2' geom_bond no '_geom_contact.atom_site_label_comp_id_1' geom_contact no '_geom_contact.atom_site_label_comp_id_2' geom_contact no '_geom_hbond.atom_site_label_comp_id_A' geom_hbond no '_geom_hbond.atom_site_label_comp_id_D' geom_hbond no '_geom_hbond.atom_site_label_comp_id_H' geom_hbond no '_geom_torsion.atom_site_label_comp_id_1' geom_torsion no '_geom_torsion.atom_site_label_comp_id_2' geom_torsion no '_geom_torsion.atom_site_label_comp_id_3' geom_torsion no '_geom_torsion.atom_site_label_comp_id_4' geom_torsion no '_struct_conf.beg_label_comp_id' struct_conf yes '_struct_conf.end_label_comp_id' struct_conf yes '_struct_conn.ptnr1_label_comp_id' struct_conn yes '_struct_conn.ptnr2_label_comp_id' struct_conn yes '_struct_mon_nucl.label_comp_id' struct_mon_nucl yes '_struct_mon_prot.label_comp_id' struct_mon_prot yes '_struct_mon_prot_cis.label_comp_id' struct_mon_prot_cis yes '_struct_ncs_dom_lim.beg_label_comp_id' struct_ncs_dom_lim yes '_struct_ncs_dom_lim.end_label_comp_id' struct_ncs_dom_lim yes '_struct_ref_seq_dif.db_mon_id' struct_ref_seq_dif yes '_struct_ref_seq_dif.mon_id' struct_ref_seq_dif yes '_struct_sheet_range.beg_label_comp_id' struct_sheet_range yes '_struct_sheet_range.end_label_comp_id' struct_sheet_range yes '_struct_site_gen.label_comp_id' struct_site_gen yes loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.label_comp_id' '_chem_comp.id' '_chem_comp.mon_nstd_parent_comp_id' '_chem_comp.id' '_chem_comp_atom.comp_id' '_chem_comp.id' '_chem_comp_chir.comp_id' '_chem_comp.id' '_chem_comp_chir_atom.comp_id' '_chem_comp.id' '_chem_comp_plane.comp_id' '_chem_comp.id' '_chem_comp_plane_atom.comp_id' '_chem_comp.id' '_entity_poly_seq.mon_id' '_chem_comp.id' '_chem_comp_angle.comp_id' '_chem_comp_atom.comp_id' '_chem_comp_bond.comp_id' '_chem_comp_atom.comp_id' '_chem_comp_tor.comp_id' '_chem_comp_atom.comp_id' '_chem_comp_tor_value.comp_id' '_chem_comp_atom.comp_id' '_geom_angle.atom_site_label_comp_id_1' '_atom_site.label_comp_id' '_geom_angle.atom_site_label_comp_id_2' '_atom_site.label_comp_id' '_geom_angle.atom_site_label_comp_id_3' '_atom_site.label_comp_id' '_geom_bond.atom_site_label_comp_id_1' '_atom_site.label_comp_id' '_geom_bond.atom_site_label_comp_id_2' '_atom_site.label_comp_id' '_geom_contact.atom_site_label_comp_id_1' '_atom_site.label_comp_id' '_geom_contact.atom_site_label_comp_id_2' '_atom_site.label_comp_id' '_geom_hbond.atom_site_label_comp_id_A' '_atom_site.label_comp_id' '_geom_hbond.atom_site_label_comp_id_D' '_atom_site.label_comp_id' '_geom_hbond.atom_site_label_comp_id_H' '_atom_site.label_comp_id' '_geom_torsion.atom_site_label_comp_id_1' '_atom_site.label_comp_id' '_geom_torsion.atom_site_label_comp_id_2' '_atom_site.label_comp_id' '_geom_torsion.atom_site_label_comp_id_3' '_atom_site.label_comp_id' '_geom_torsion.atom_site_label_comp_id_4' '_atom_site.label_comp_id' '_struct_conf.beg_label_comp_id' '_atom_site.label_comp_id' '_struct_conf.end_label_comp_id' '_atom_site.label_comp_id' '_struct_conn.ptnr1_label_comp_id' '_atom_site.label_comp_id' '_struct_conn.ptnr2_label_comp_id' '_atom_site.label_comp_id' '_struct_mon_nucl.label_comp_id' '_atom_site.label_comp_id' '_struct_mon_prot.label_comp_id' '_atom_site.label_comp_id' '_struct_mon_prot_cis.label_comp_id' '_atom_site.label_comp_id' '_struct_ncs_dom_lim.beg_label_comp_id' '_atom_site.label_comp_id' '_struct_ncs_dom_lim.end_label_comp_id' '_atom_site.label_comp_id' '_struct_ref_seq_dif.db_mon_id' '_chem_comp.id' '_struct_ref_seq_dif.mon_id' '_chem_comp.id' '_struct_sheet_range.beg_label_comp_id' '_atom_site.label_comp_id' '_struct_sheet_range.end_label_comp_id' '_atom_site.label_comp_id' '_struct_site_gen.label_comp_id' '_atom_site.label_comp_id' _item_type.code ucode loop_ _item_examples.case 'ala' 'val' 'A' 'C' save_ save__chem_comp.model_details _item_description.description ; A description of special aspects of the generation of the coordinates for the model of the component. ; _item.name '_chem_comp.model_details' _item.category_id chem_comp _item.mandatory_code no _item_type.code text _item_examples.case 'geometry idealized but not minimized' save_ save__chem_comp.model_erf _item_description.description ; A pointer to an 'external reference file', if the atomic description of the component is taken from such a file. ; _item.name '_chem_comp.model_erf' _item.category_id chem_comp _item.mandatory_code no _item_type.code line save_ save__chem_comp.model_source _item_description.description ; The source of the coordinates for the model of the component. ; _item.name '_chem_comp.model_source' _item.category_id chem_comp _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'CSD entry ABCDEF' 'built using Quanta/Charmm' save_ save__chem_comp.mon_nstd_class _item_description.description ; A description of the class of a non-standard monomer, if the group represents a modification of a standard monomer. ; _item.name '_chem_comp.mon_nstd_class' _item.category_id chem_comp _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'iodinated base' 'phosphorylated amino acid' 'bromined base' 'modified amino acid' 'glycosylated amino acid' save_ save__chem_comp.mon_nstd_details _item_description.description ; A description of special details of a non-standard monomer. ; _item.name '_chem_comp.mon_nstd_details' _item.category_id chem_comp _item.mandatory_code no _item_type.code text save_ save__chem_comp.mon_nstd_flag _item_description.description ; 'yes' indicates that this is a "standard" monomer, 'no' that it is "non-standard." Non-standard monomers should be further described using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class, and _chem_comp.mon_nstd_details data items. ; _item.name '_chem_comp.mon_nstd_flag' _item.category_id chem_comp _item.mandatory_code no _item_type.code ucode _item_default.value no loop_ _item_enumeration.value _item_enumeration.detail no 'the monomer is non-standard' n 'abbreviation for "no"' yes 'the monomer is standard' y 'abbreviation for "yes"' save_ save__chem_comp.mon_nstd_parent _item_description.description ; A name of the parent monomer of the non-standard monomer, if this group represents a modification of a standard monomer. ; _item.name '_chem_comp.mon_nstd_parent' _item.category_id chem_comp _item.mandatory_code no _item_type.code code loop_ _item_examples.case 'tyrosine' 'cytosine' save_ save__chem_comp.mon_nstd_parent_comp_id _item_description.description ; The identifier for the parent component of the non-standard component. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp.mon_nstd_parent_comp_id' _item.mandatory_code no save_ save__chem_comp.name _item_description.description ; The full name of the component. ; _item.name '_chem_comp.name' _item.category_id chem_comp _item.mandatory_code no _item_type.code line loop_ _item_examples.case 'alanine' 'valine' 'adenine' 'cytosine' save_ save__chem_comp.number_atoms_all _item_description.description ; The total number of atoms in the component. ; _item.name '_chem_comp.number_atoms_all' _item.category_id chem_comp _item.mandatory_code no _item_type.code int save_ save__chem_comp.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms in the component. ; _item.name '_chem_comp.number_atoms_nh' _item.category_id chem_comp _item.mandatory_code no _item_type.code int save_ save__chem_comp.one_letter_code _item_description.description ; For standard polymer components, the one-letter code for the component. If there is not a standard one letter code for this component, or if this is a non-polymer component, the one-letter code should be given as 'X'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component. ; _item.name '_chem_comp.one_letter_code' _item.category_id chem_comp _item.mandatory_code no _item_type.code uchar1 loop_ _item_examples.case _item_examples.detail A 'alanine or adenine' B 'ambiguous asparagine/aspartic-acid' R 'arginine' N 'asparagine' D 'aspartic-acid' C 'cysteine or cystine or cytosine' Q 'glutamine' E 'glutamic-acid' Z 'ambiguous glutamine/glutamic acid' G 'glycine or guanine' H 'histidine' I 'isoleucine' L 'leucine' K 'lysine' M 'methionine' F 'phenylalanine' P 'proline' S 'serine' T 'threonine or thymine' W 'tryptophan' Y 'tyrosine' V 'valine' U 'uracil' O 'water' X 'other' save_ save__chem_comp.three_letter_code _item_description.description ; For standard polymer components, the three-letter code for the component. If there is not a standard three letter code for this component, or if this is a non-polymer component, the three-letter code should be given as 'UNK'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component. ; _item.name '_chem_comp.three_letter_code' _item.category_id chem_comp _item.mandatory_code no _item_type.code uchar3 loop_ _item_examples.case _item_examples.detail ALA 'alanine' ARG 'arginine' ASN 'asparagine' ASP 'aspartic-acid' ASX 'ambiguous asparagine/aspartic-acid' CYS 'cysteine' GLN 'glutamine' GLU 'glutamic-acid' GLY 'glycine' GLX 'ambiguous glutamine/glutamic acid' HIS 'histidine' ILE 'isoleucine' LEU 'leucine' LYS 'lysine' MET 'methionine' PHE 'phenylalanine' PRO 'proline' SER 'serine' THR 'threonine' TRP 'tryptophan' TRY 'tyrosine' VAL 'valine' 1MA '1-methyladenosine' 5MC '5-methycytosine' OMC '2(prime)-O-methycytodine' 1MG '1-methyguanosine' 2MG 'N(2)-methyguanosine' M2G 'N(2)-dimethyguanosine' 7MG '7-methyguanosine' 0MG '2(prime)-O-methyguanosine' H2U 'diydrouridine' 5MU 'ribosylthymidine' PSU 'pseudouridine' ACE 'acetic acid' FOR 'formic acid' HOH 'water' UNK 'other' save_ save__chem_comp.type _item_description.description ; For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap, and monomers with some type of C-terminal (or 3') cap. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_comp.type' chem_comp yes '_chem_comp_link.type_comp_1' chem_comp_link yes '_chem_comp_link.type_comp_2' chem_comp_link yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_comp_link.type_comp_1' '_chem_comp.type' '_chem_comp_link.type_comp_2' '_chem_comp.type' _item_type.code uline loop_ _item_enumeration.value 'D-peptide linking' 'L-peptide linking' 'D-peptide NH3 amino terminus' 'L-peptide NH3 amino terminus' 'D-peptide COOH carboxy terminus' 'L-peptide COOH carboxy terminus' 'DNA linking' 'RNA linking' 'DNA OH 5 prime terminus' 'RNA OH 5 prime terminus' 'DNA OH 3 prime terminus' 'RNA OH 3 prime terminus' 'D-saccharide 1,4 and 1,4 linking' 'L-saccharide 1,4 and 1,4 linking' 'D-saccharide 1,4 and 1,6 linking' 'L-saccharide 1,4 and 1,6 linking' 'non-polymer' 'other' save_ ###################### ## CHEM_COMP_ANGLE ## ###################### save_CHEM_COMP_ANGLE _category.description ; Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both. ; _category.id chem_comp_angle _category.mandatory_code no loop_ _category_key.name '_chem_comp_angle.comp_id' '_chem_comp_angle.atom_id_1' '_chem_comp_angle.atom_id_2' '_chem_comp_angle.atom_id_3' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_dist phe N CA C xxx.xx x.xx phe CA C O xxx.xx x.xx phe CB CA C xxx.xx x.xx phe CB CA N xxx.xx x.xx phe CA CB CG xxx.xx x.xx phe CB CG CD1 xxx.xx x.xx phe CB CG CD2 xxx.xx x.xx phe CD1 CG CD2 xxx.xx x.xx phe CG CD1 CE1 xxx.xx x.xx phe CD1 CE1 CZ xxx.xx x.xx phe CE1 CZ CE2 xxx.xx x.xx phe CZ CE2 CD2 xxx.xx x.xx phe CG CD2 CE2 xxx.xx x.xx val N CA C xxx.xx x.xx val CA C O xxx.xx x.xx val CB CA C xxx.xx x.xx val CB CA N xxx.xx x.xx val CA CB CG1 xxx.xx x.xx val CA CB CG2 xxx.xx x.xx val CG1 CB CG2 xxx.xx x.xx ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_angle.atom_id_1 _item_description.description ; The id of the first of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the chem_comp_atom category. ; _item.name '_chem_comp_angle.atom_id_1' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_angle.atom_id_2' '_chem_comp_angle.atom_id_3' save_ save__chem_comp_angle.atom_id_2 _item_description.description ; The id of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _chem_comp_atom.atom_id in the chem_comp_atom category. ; _item.name '_chem_comp_angle.atom_id_2' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_angle.atom_id_1' '_chem_comp_angle.atom_id_3' save_ save__chem_comp_angle.atom_id_3 _item_description.description ; The id of the third of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the chem_comp_atom category. ; _item.name '_chem_comp_angle.atom_id_3' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_angle.atom_id_1' '_chem_comp_angle.atom_id_2' save_ save__chem_comp_angle.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_angle.comp_id' _item.mandatory_code yes save_ save__chem_comp_angle.value_angle _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees. ; _item.name '_chem_comp_angle.value_angle' _item.category_id chem_comp_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_chem_comp_angle.value_angle_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__chem_comp_angle.value_angle_esd _item_description.description ; The estimated standard deviation of _chem_comp_angle.value_angle. ; _item.name '_chem_comp_angle.value_angle_esd' _item.category_id chem_comp_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_chem_comp_angle.value_angle' _item_related.function_code associated_value _item_type.code float _item_units.code degrees save_ save__chem_comp_angle.value_dist _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3. ; _item.name '_chem_comp_angle.value_dist' _item.category_id chem_comp_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_angle.value_dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_comp_angle.value_dist_esd _item_description.description ; The estimated standard deviation of _chem_comp_angle.value_dist_esd. ; _item.name '_chem_comp_angle.value_dist_esd' _item.category_id chem_comp_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_angle.value_dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ ##################### ## CHEM_COMP_ATOM ## ##################### save_CHEM_COMP_ATOM _category.description ; Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Atomic coordinates can be given for the components; specifying coordinates is an alternative to specifying the structure of the component via bonds, angles, planes, etc., in the appropriate CHEM_COMP subcategories. ; _category.id chem_comp_atom _category.mandatory_code no loop_ _category_key.name '_chem_comp_atom.comp_id' '_chem_comp_atom.atom_id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z phe N N main 1.20134 0.84658 0.00000 phe CA C main 0.00000 0.00000 0.00000 phe C C main -1.25029 0.88107 0.00000 phe O O main -2.18525 0.66029 -0.78409 phe CB C side 0.00662 -1.03603 1.11081 phe CG C side 0.03254 -0.49711 2.50951 phe CD1 C side -1.15813 -0.12084 3.13467 phe CE1 C side -1.15720 0.38038 4.42732 phe CZ C side 0.05385 0.51332 5.11032 phe CE2 C side 1.26137 0.11613 4.50975 phe CD2 C side 1.23668 -0.38351 3.20288 val N N main 1.20134 0.84658 0.00000 val CA C main 0.00000 0.00000 0.00000 val C C main -1.25029 0.88107 0.00000 val O O main -2.18525 0.66029 -0.78409 val CB C side 0.05260 -0.99339 1.17429 val CG1 C side -0.13288 -0.31545 2.52668 val CG2 C side -0.94265 -2.12930 0.99811 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_atom.alt_atom_id _item_description.description ; An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labeling atoms in a group. ; _item.name '_chem_comp_atom.alt_atom_id' _item.category_id chem_comp_atom _item.mandatory_code no _item_type.code line save_ save__chem_comp_atom.atom_id _item_description.description ; The value of _chem_comp_atom.atom_id must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_comp_atom.atom_id' chem_comp_atom yes '_atom_site.label_atom_id' atom_site no '_chem_comp_angle.atom_id_1' chem_comp_angle yes '_chem_comp_angle.atom_id_2' chem_comp_angle yes '_chem_comp_angle.atom_id_3' chem_comp_angle yes '_chem_comp_bond.atom_id_1' chem_comp_bond yes '_chem_comp_bond.atom_id_2' chem_comp_bond yes '_chem_comp_chir.atom_id' chem_comp_chir yes '_chem_comp_chir_atom.atom_id' chem_comp_chir_atom yes '_chem_comp_plane_atom.atom_id' chem_comp_plane_atom yes '_chem_comp_tor.atom_id_1' chem_comp_tor yes '_chem_comp_tor.atom_id_2' chem_comp_tor yes '_chem_comp_tor.atom_id_3' chem_comp_tor yes '_chem_comp_tor.atom_id_4' chem_comp_tor yes '_geom_angle.atom_site_label_atom_id_1' geom_angle no '_geom_angle.atom_site_label_atom_id_2' geom_angle no '_geom_angle.atom_site_label_atom_id_3' geom_angle no '_geom_bond.atom_site_label_atom_id_1' geom_bond no '_geom_bond.atom_site_label_atom_id_2' geom_bond no '_geom_contact.atom_site_label_atom_id_1' geom_contact no '_geom_contact.atom_site_label_atom_id_2' geom_contact no '_geom_hbond.atom_site_label_atom_id_A' geom_hbond no '_geom_hbond.atom_site_label_atom_id_D' geom_hbond no '_geom_hbond.atom_site_label_atom_id_H' geom_hbond no '_geom_torsion.atom_site_label_atom_id_1' geom_torsion no '_geom_torsion.atom_site_label_atom_id_2' geom_torsion no '_geom_torsion.atom_site_label_atom_id_3' geom_torsion no '_geom_torsion.atom_site_label_atom_id_4' geom_torsion no '_struct_conn.ptnr1_label_atom_id' struct_conn yes '_struct_conn.ptnr2_label_atom_id' struct_conn yes '_struct_sheet_hbond.range_1_beg_label_atom_id' struct_sheet_hbond yes '_struct_sheet_hbond.range_1_end_label_atom_id' struct_sheet_hbond yes '_struct_sheet_hbond.range_2_beg_label_atom_id' struct_sheet_hbond yes '_struct_sheet_hbond.range_2_end_label_atom_id' struct_sheet_hbond yes '_struct_site_gen.label_atom_id' struct_site_gen yes loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.label_atom_id' '_chem_comp_atom.atom_id' '_chem_comp_angle.atom_id_1' '_chem_comp_atom.atom_id' '_chem_comp_angle.atom_id_2' '_chem_comp_atom.atom_id' '_chem_comp_angle.atom_id_3' '_chem_comp_atom.atom_id' '_chem_comp_bond.atom_id_1' '_chem_comp_atom.atom_id' '_chem_comp_bond.atom_id_2' '_chem_comp_atom.atom_id' '_chem_comp_chir.atom_id' '_chem_comp_atom.atom_id' '_chem_comp_chir_atom.atom_id' '_chem_comp_atom.atom_id' '_chem_comp_plane_atom.atom_id' '_chem_comp_atom.atom_id' '_chem_comp_tor.atom_id_1' '_chem_comp_atom.atom_id' '_chem_comp_tor.atom_id_2' '_chem_comp_atom.atom_id' '_chem_comp_tor.atom_id_3' '_chem_comp_atom.atom_id' '_chem_comp_tor.atom_id_4' '_chem_comp_atom.atom_id' '_geom_angle.atom_site_label_atom_id_1' '_atom_site.label_atom_id' '_geom_angle.atom_site_label_atom_id_2' '_atom_site.label_atom_id' '_geom_angle.atom_site_label_atom_id_3' '_atom_site.label_atom_id' '_geom_bond.atom_site_label_atom_id_1' '_atom_site.label_atom_id' '_geom_bond.atom_site_label_atom_id_2' '_atom_site.label_atom_id' '_geom_contact.atom_site_label_atom_id_1' '_atom_site.label_atom_id' '_geom_contact.atom_site_label_atom_id_2' '_atom_site.label_atom_id' '_geom_hbond.atom_site_label_atom_id_A' '_atom_site.label_atom_id' '_geom_hbond.atom_site_label_atom_id_D' '_atom_site.label_atom_id' '_geom_hbond.atom_site_label_atom_id_H' '_atom_site.label_atom_id' '_geom_torsion.atom_site_label_atom_id_1' '_atom_site.label_atom_id' '_geom_torsion.atom_site_label_atom_id_2' '_atom_site.label_atom_id' '_geom_torsion.atom_site_label_atom_id_3' '_atom_site.label_atom_id' '_geom_torsion.atom_site_label_atom_id_4' '_atom_site.label_atom_id' '_struct_conn.ptnr1_label_atom_id' '_atom_site.label_atom_id' '_struct_conn.ptnr2_label_atom_id' '_atom_site.label_atom_id' '_struct_sheet_hbond.range_1_beg_label_atom_id' '_atom_site.label_atom_id' '_struct_sheet_hbond.range_1_end_label_atom_id' '_atom_site.label_atom_id' '_struct_sheet_hbond.range_2_beg_label_atom_id' '_atom_site.label_atom_id' '_struct_sheet_hbond.range_2_end_label_atom_id' '_atom_site.label_atom_id' '_struct_site_gen.label_atom_id' '_atom_site.label_atom_id' _item_type.code code save_ save__chem_comp_atom.charge _item_description.description ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; _item.name '_chem_comp_atom.charge' _item.category_id chem_comp_atom _item.mandatory_code no _item_default.value 0 loop_ _item_range.maximum _item_range.minimum 6 6 6 -6 -6 -6 _item_type.code int loop_ _item_examples.case _item_examples.detail 1 'for an ammonium nitrogen' -1 'for a chloride ion' save_ save__chem_comp_atom.model_Cartn_x _item_description.description ; The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, and not to atom sites in the _atom_site list. ; _item.name '_chem_comp_atom.model_Cartn_x' _item.category_id chem_comp_atom _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_comp_atom.model_Cartn_y' '_chem_comp_atom.model_Cartn_z' _item_related.related_name '_chem_comp_atom.model_Cartn_x_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_comp_atom.model_Cartn_x_esd _item_description.description ; The estimated standard deviation of _chem_comp_atom.model_Cartn_x. ; _item.name '_chem_comp_atom.model_Cartn_x_esd' _item.category_id chem_comp_atom _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_chem_comp_atom.model_Cartn_y_esd' '_chem_comp_atom.model_Cartn_z_esd' _item_related.related_name '_chem_comp_atom.model_Cartn_x' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__chem_comp_atom.model_Cartn_y _item_description.description ; The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, and not to atom sites in the _atom_site list. ; _item.name '_chem_comp_atom.model_Cartn_y' _item.category_id chem_comp_atom _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_comp_atom.model_Cartn_x' '_chem_comp_atom.model_Cartn_z' _item_related.related_name '_chem_comp_atom.model_Cartn_y_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_comp_atom.model_Cartn_y_esd _item_description.description ; The estimated standard deviation of _chem_comp_atom.model_Cartn_y. ; _item.name '_chem_comp_atom.model_Cartn_y_esd' _item.category_id chem_comp_atom _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_chem_comp_atom.model_Cartn_x_esd' '_chem_comp_atom.model_Cartn_z_esd' _item_related.related_name '_chem_comp_atom.model_Cartn_y' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__chem_comp_atom.model_Cartn_z _item_description.description ; The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, and not to atom sites in the _atom_site list. ; _item.name '_chem_comp_atom.model_Cartn_z' _item.category_id chem_comp_atom _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_comp_atom.model_Cartn_x' '_chem_comp_atom.model_Cartn_y' _item_related.related_name '_chem_comp_atom.model_Cartn_z_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_comp_atom.model_Cartn_z_esd _item_description.description ; The estimated standard deviation of _chem_comp_atom.model_Cartn_z. ; _item.name '_chem_comp_atom.model_Cartn_z_esd' _item.category_id chem_comp_atom _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_chem_comp_atom.model_Cartn_x_esd' '_chem_comp_atom.model_Cartn_y_esd' _item_related.related_name '_chem_comp_atom.model_Cartn_z' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__chem_comp_atom.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_atom.comp_id' _item.mandatory_code yes save_ save__chem_comp_atom.partial_charge _item_description.description ; The partial charge assigned to this atom. ; _item.name '_chem_comp_atom.partial_charge' _item.category_id chem_comp_atom _item.mandatory_code no _item_type.code float save_ save__chem_comp_atom.substruct_code _item_description.description ; This data item assigns the atom to a substructure of the component, if appropriate. ; _item.name '_chem_comp_atom.substruct_code' _item.category_id chem_comp_atom _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail main 'main chain of an amino acid' side 'side chain of an amino acid' base 'base of a nucleic acid' phos 'phosphate of a nucleic acid' sugar 'sugar of a nucleic acid' none 'not appropriate for this monomer' save_ #save_chem_comp_atom.type_energy # _item_description.description #; This data item is a pointer to _atom_type_energy.type in the # ATOM_TYPE_ENERGY category. #; # save_ save__chem_comp_atom.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; _item.name '_chem_comp_atom.type_symbol' _item.mandatory_code yes save_ ##################### ## CHEM_COMP_BOND ## ##################### save_CHEM_COMP_BOND _category.description ; Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both. ; _category.id chem_comp_bond _category.mandatory_code no loop_ _category_key.name '_chem_comp_bond.comp_id' '_chem_comp_bond.atom_id_1' '_chem_comp_bond.atom_id_2' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.value_dist phe N CA sing x.xx phe CA C sing x.xx phe C O doub x.xx phe CB CA sing x.xx phe CB CG sing x.xx phe CG CD1 arom x.xx phe CD1 CE1 arom x.xx phe CE1 CZ arom x.xx phe CZ CE2 arom x.xx phe CE2 CD2 arom x.xx phe CD2 CG arom x.xx val N CA sing x.xx val CA C sing x.xx val C O doub x.xx val CB CA sing x.xx val CB CG1 sing x.xx val CB CG2 sing x.xx ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_bond.atom_id_1 _item_description.description ; The id of the first of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_bond.atom_id_1' _item.mandatory_code yes _item_dependent.dependent_name '_chem_comp_bond.atom_id_2' save_ save__chem_comp_bond.atom_id_2 _item_description.description ; The id of the second of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_bond.atom_id_2' _item.mandatory_code yes _item_dependent.dependent_name '_chem_comp_bond.atom_id_1' save_ save__chem_comp_bond.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_bond.comp_id' _item.mandatory_code yes save_ save__chem_comp_bond.value_order _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. ; _item.name '_chem_comp_bond.value_order' _item.category_id chem_comp_bond _item.mandatory_code no _item_default.value sing _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalised double bond' pi 'pi bond' save_ save__chem_comp_bond.value_dist _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _item.name '_chem_comp_bond.value_dist' _item.category_id chem_comp_bond _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_bond.value_dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_comp_bond.value_dist_esd _item_description.description ; The estimated standard deviation of _chem_comp_bond.value_dist. ; _item.name '_chem_comp_bond.value_dist_esd' _item.category_id chem_comp_bond _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_bond.value_dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ #################### ## CHEM_COMP_CHIR ## #################### save_CHEM_COMP_CHIR _category.description ; Data items in the CHEM_COMP_CHIR category provide detail about the chiral centers in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category. ; _category.id chem_comp_chir _category.mandatory_code no loop_ _category_key.name '_chem_comp_chir.comp_id' '_chem_comp_chir.id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id phe phe1 CA val val1 CA # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_chir.atom_id _item_description.description ; The id of the atom that is a chiral center. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_chir.atom_id' _item.mandatory_code yes save_ save__chem_comp_chir.atom_config _item_description.description ; The chiral configuration of the atom that is a chiral center. ; _item.name '_chem_comp_chir.atom_config' _item.category_id chem_comp_chir _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail R 'absolute configuration R' S 'absolute configuration S' save_ save__chem_comp_chir.id _item_description.description ; The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_comp_chir.id' chem_comp_chir yes '_chem_comp_chir_atom.chir_id' chem_comp_chir_atom yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_comp_chir_atom.chir_id' '_chem_comp_chir.id' _item_type.code code save_ save__chem_comp_chir.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_chir.comp_id' _item.mandatory_code yes save_ save__chem_comp_chir.number_atoms_all _item_description.description ; The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id. ; _item.name '_chem_comp_chir.number_atoms_all' _item.category_id chem_comp_chir _item.mandatory_code no _item_type.code int save_ save__chem_comp_chir.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id. ; _item.name '_chem_comp_chir.number_atoms_nh' _item.category_id chem_comp_chir _item.mandatory_code no _item_type.code int save_ save__chem_comp_chir.volume_flag _item_description.description ; A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. ; _item.name '_chem_comp_chir.volume_flag' _item.category_id chem_comp_chir _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail sign 'match magnitude and sign' nosign 'match magnitude only' save_ save__chem_comp_chir.volume_three _item_description.description ; The chiral volume V(c), for chiral centers that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross product ; _item.name '_chem_comp_chir.volume_three' _item.category_id chem_comp_chir _item.mandatory_code no _item_related.related_name '_chem_comp_chir.volume_three_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_cubed save_ save__chem_comp_chir.volume_three_esd _item_description.description ; The estimated standard deviation of _chem_comp_chir.volume_three. ; _item.name '_chem_comp_chir.volume_three_esd' _item.category_id chem_comp_chir _item.mandatory_code no _item_related.related_name '_chem_comp_chir.volume_three' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms_cubed save_ ######################### ## CHEM_COMP_CHIR_ATOM ## ######################### save_CHEM_COMP_CHIR_ATOM _category.description ; Data items in the CHEM_COMP_CHIR_ATOM category enumerate the atoms bonded to a chiral atom within a chemical component. ; _category.id chem_comp_chir_atom _category.mandatory_code no loop_ _category_key.name '_chem_comp_chir_atom.chir_id' '_chem_comp_chir_atom.atom_id' '_chem_comp_chir_atom.comp_id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_chir_atom.comp_id _chem_comp_chir_atom.chir_id _chem_comp_chir_atom.atom_id phe 1 N phe 1 C phe 1 CB val 1 N val 1 C val 1 CB # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_chir_atom.atom_id _item_description.description ; The id of an atom bonded to the chiral atom. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_chir_atom.atom_id' _item.mandatory_code yes save_ save__chem_comp_chir_atom.chir_id _item_description.description ; This data item is a pointer to _chem_comp_chir.id in the CHEM_COMP_CHIR category. ; _item.name '_chem_comp_chir_atom.chir_id' _item.mandatory_code yes save_ save__chem_comp_chir_atom.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_chir_atom.comp_id' _item.mandatory_code yes save_ save__chem_comp_chir_atom.dev _item_description.description ; The estimated standard deviation of the position of this atom from the plane defined by all of the atoms in the plane. ; _item.name '_chem_comp_chir_atom.dev' _item.category_id chem_comp_chir_atom _item.mandatory_code no _item_type.code float _item_units.code angstroms save_ #################### ## CHEM_COMP_LINK ## #################### save_CHEM_COMP_LINK _category.description ; Data items in the CHEM_COMP_LINK category give details about the linkages between chemical components. ; _category.id chem_comp_link _category.mandatory_code no _category_key.name '_chem_comp_link.link_id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - from nucleotide external refererence dictionary Nucleic Database Project 1997. ; ; _chem_comp_link.link_id ribose_adenine _chem_comp_link.type_comp_1 ribose _chem_comp_link.type_comp_2 adenine _chem_comp_link.details ; Defines the linkage between adenine base and ribose sugar ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_link.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_chem_comp_link.link_id' _item.mandatory_code yes save_ save__chem_comp_link.details _item_description.description ; A description of special aspects of a linkage between chemical components in the structure. ; _item.name '_chem_comp_link.details' _item.category_id chem_comp_link _item.mandatory_code no _item_type.code text save_ save__chem_comp_link.type_comp_1 _item_description.description ; The type of the first of the two components joined by the linkage. This data item is a pointer to _chem_comp.type in the CHEM_COMP category. ; _item.name '_chem_comp_link.type_comp_1' _item.mandatory_code yes save_ save__chem_comp_link.type_comp_2 _item_description.description ; The type of the second of the two components joined by the linkage. This data item is a pointer to _chem_comp.type in the CHEM_COMP category. ; _item.name '_chem_comp_link.type_comp_2' _item.mandatory_code yes save_ ###################### ## CHEM_COMP_PLANE ## ###################### save_CHEM_COMP_PLANE _category.description ; Data items in the CHEM_COMP_PLANE category provide identifiers for the planes in a chemical component. The atoms in the plane are specified in the CHEM_COMP_PLANE_ATOM category. ; _category.id chem_comp_plane _category.mandatory_code no loop_ _category_key.name '_chem_comp_plane.comp_id' '_chem_comp_plane.id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_plane.comp_id _chem_comp_plane.id phe phe1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_plane.id _item_description.description ; The value of _chem_comp_plane.id must uniquely identify a record in the CHEM_COMP_PLANE list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_comp_plane.id' chem_comp_plane yes '_chem_comp_plane_atom.plane_id' chem_comp_plane_atom yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_comp_plane_atom.plane_id' '_chem_comp_plane.id' _item_type.code code save_ save__chem_comp_plane.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_plane.comp_id' _item.mandatory_code yes save_ save__chem_comp_plane.number_atoms_all _item_description.description ; The total number of atoms in the plane. ; _item.name '_chem_comp_plane.number_atoms_all' _item.category_id chem_comp_plane _item.mandatory_code no _item_type.code int save_ save__chem_comp_plane.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms in the plane. ; _item.name '_chem_comp_plane.number_atoms_nh' _item.category_id chem_comp_plane _item.mandatory_code no _item_type.code int save_ ########################### ## CHEM_COMP_PLANE_ATOM ## ########################### save_CHEM_COMP_PLANE_ATOM _category.description ; Data items in the CHEM_COMP_PLANE_ATOM category enumerate the atoms in a plane within a chemical component. ; _category.id chem_comp_plane_atom _category.mandatory_code no loop_ _category_key.name '_chem_comp_plane_atom.plane_id' '_chem_comp_plane_atom.atom_id' '_chem_comp_plane_atom.comp_id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.atom_id phe1 phe CB phe1 phe CG phe1 phe CD1 phe1 phe CE1 phe1 phe CZ phe1 phe CE2 phe1 phe CD2 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_plane_atom.atom_id _item_description.description ; The id of an atom involved in the plane. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_plane_atom.atom_id' _item.mandatory_code yes save_ save__chem_comp_plane_atom.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_plane_atom.comp_id' _item.mandatory_code yes save_ save__chem_comp_plane_atom.plane_id _item_description.description ; This data item is a pointer to _chem_comp_plane.id in the CHEM_COMP_PLANE category. ; _item.name '_chem_comp_plane_atom.plane_id' _item.mandatory_code yes save_ save__chem_comp_plane_atom.dist_esd _item_description.description ; This data item is the standard deviation of the out of plane distance for this atom. ; _item.name '_chem_comp_plane_atom.dist_esd' _item.mandatory_code no _item_type.code float _item_units.code angstroms save_ #################### ## CHEM_COMP_TOR ## #################### save_CHEM_COMP_TOR _category.description ; Data items in the CHEM_COMP_TOR category record details about the torsion angles in a chemical component. As torsion angles can have more than one target value, the target values are specified in the CHEM_COMP_TOR_VALUE category. ; _category.id chem_comp_tor _category.mandatory_code no loop_ _category_key.name '_chem_comp_tor.comp_id' '_chem_comp_tor.id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 phe phe_chi1 N CA CB CG phe phe_chi2 CA CB CG CD1 phe phe_ring1 CB CG CD1 CE1 phe phe_ring2 CB CG CD2 CE2 phe phe_ring3 CG CD1 CE1 CZ phe phe_ring4 CD1 CE1 CZ CE2 phe phe_ring5 CE1 CZ CE2 CD2 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_tor.atom_id_1 _item_description.description ; The id of the first of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_tor.atom_id_1' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_tor.atom_id_2' '_chem_comp_tor.atom_id_3' '_chem_comp_tor.atom_id_4' save_ save__chem_comp_tor.atom_id_2 _item_description.description ; The id of the second of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_tor.atom_id_2' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_tor.atom_id_1' '_chem_comp_tor.atom_id_3' '_chem_comp_tor.atom_id_4' save_ save__chem_comp_tor.atom_id_3 _item_description.description ; The id of the third of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_tor.atom_id_3' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_tor.atom_id_1' '_chem_comp_tor.atom_id_2' '_chem_comp_tor.atom_id_4' save_ save__chem_comp_tor.atom_id_4 _item_description.description ; The id of the fourth of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_tor.atom_id_4' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_comp_tor.atom_id_1' '_chem_comp_tor.atom_id_2' '_chem_comp_tor.atom_id_3' save_ save__chem_comp_tor.id _item_description.description ; The value of _chem_comp_tor.id must uniquely identify a record in the CHEM_COMP_TOR list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_comp_tor.id' chem_comp_tor yes '_chem_comp_tor_value.tor_id' chem_comp_tor_value yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_comp_tor_value.tor_id' '_chem_comp_tor.id' _item_type.code code save_ save__chem_comp_tor.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_chem_comp_tor.comp_id' _item.mandatory_code yes save_ ########################## ## CHEM_COMP_TOR_VALUE ## ########################## save_CHEM_COMP_TOR_VALUE _category.description ; Data items in the CHEM_COMP_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_COMP_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. ; _category.id chem_comp_tor_value _category.mandatory_code no loop_ _category_key.name '_chem_comp_tor_value.tor_id' '_chem_comp_tor_value.comp_id' loop_ _category_group.id 'inclusive_group' 'chem_comp_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _chem_comp_tor_value.tor_id _chem_comp_tor_value.comp_id _chem_comp_tor_value.angle _chem_comp_tor_value.dist phe_chi1 phe -60.0 2.88 phe_chi1 phe 180.0 3.72 phe_chi1 phe 60.0 2.88 phe_chi2 phe 90.0 3.34 phe_chi2 phe -90.0 3.34 phe_ring1 phe 180.0 3.75 phe_ring2 phe 180.0 3.75 phe_ring3 phe 0.0 2.80 phe_ring4 phe 0.0 2.80 phe_ring5 phe 0.0 2.80 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_comp_tor_value.comp_id _item_description.description ; This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP_ATOM category. ; _item.name '_chem_comp_tor_value.comp_id' _item.mandatory_code yes save_ save__chem_comp_tor_value.tor_id _item_description.description ; This data item is a pointer to _chem_comp_tor.id in the CHEM_COMP_TOR category. ; _item.name '_chem_comp_tor_value.tor_id' _item.mandatory_code yes save_ save__chem_comp_tor_value.angle _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees. ; _item.name '_chem_comp_tor_value.angle' _item.category_id chem_comp_tor_value _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _item_related.related_name '_chem_comp_tor_value.angle_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__chem_comp_tor_value.angle_esd _item_description.description ; The estimated standard deviation of _chem_comp_tor_value.angle. ; _item.name '_chem_comp_tor_value.angle_esd' _item.category_id chem_comp_tor_value _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _item_related.related_name '_chem_comp_tor_value.angle' _item_related.function_code associated_value _item_type.code float _item_units.code degrees save_ save__chem_comp_tor_value.dist _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 will yield the same distance as a 60 degree angle). However the distance specification can be useful for refinement in situations in which the angle is already close to the desired value. ; _item.name '_chem_comp_tor_value.dist' _item.category_id chem_comp_tor_value _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_tor_value.dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_comp_tor_value.dist_esd _item_description.description ; The estimated standard deviation of _chem_comp_tor_value.dist_esd. ; _item.name '_chem_comp_tor_value.dist_esd' _item.category_id chem_comp_tor_value _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_comp_tor_value.dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ ############### ## CHEM_LINK ## ############### save_CHEM_LINK _category.description ; Data items in the CHEM_LINK category give details about the linkages between chemical groups. ; _category.id chem_link _category.mandatory_code no _category_key.name '_chem_link.id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' save_ save__chem_link.id _item_description.description ; The value of _chem_link.id must uniquely identify each item in the CHEM_LINK list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_link.id' chem_link yes '_chem_link_angle.link_id' chem_link_angle yes '_chem_link_bond.link_id' chem_link_bond yes '_chem_link_chir.link_id' chem_link_chir yes '_chem_link_plane.link_id' chem_link_plane yes '_chem_link_tor.link_id' chem_link_tor yes '_chem_comp_link.link_id' chem_comp_link yes '_entity_link.link_id' entity_link yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_link_angle.link_id' '_chem_link.id' '_chem_link_bond.link_id' '_chem_link.id' '_chem_link_chir.link_id' '_chem_link.id' '_chem_link_plane.link_id' '_chem_link.id' '_chem_link_tor.link_id' '_chem_link.id' '_chem_comp_link.link_id' '_chem_link.id' '_entity_link.link_id' '_chem_link.id' _item_type.code code loop_ _item_examples.case 'peptide' 'oligosaccharide 1,4' 'DNA' save_ save__chem_link.details _item_description.description ; A description of special aspects of a linkage between chemical components in the structure. ; _item.name '_chem_link.details' _item.category_id chem_link _item.mandatory_code no _item_type.code text save_ ##################### ## CHEM_LINK_ANGLE ## ##################### save_CHEM_LINK_ANGLE _category.description ; Data items in the CHEM_LINK_ANGLE category record details about angles in a linkage between chemical groups. ; _category.id chem_link_angle _category.mandatory_code no loop_ _category_key.name '_chem_link_angle.link_id' '_chem_link_angle.atom_id_1' '_chem_link_angle.atom_id_2' '_chem_link_angle.atom_id_3' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - Engh and Huber parameters as interpreted by J. P. Priestle ; ; loop_ _chem_link_angle.link_id _chem_link_angle.value_angle _chem_link_angle.value_angle_esd _chem_link_angle.atom_id_1 _chem_link_angle.atom_1_comp_id _chem_link_angle.atom_id_2 _chem_link_angle.atom_2_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.atom_3_comp_id PEPTIDE 111.2 2.8 N 1 CA 1 C 1 PEPTIDE 120.8 1.7 CA 1 C 1 O 1 PEPTIDE 116.2 2.0 CA 1 C 1 N 2 PEPTIDE 123.0 1.6 O 1 C 1 N 2 PEPTIDE 121.7 1.8 C 1 N 2 CA 2 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_angle.atom_1_comp_id _item_description.description ; This data item indicates whether atom 1 is found in the first or the second of the two component connected by the linkage. ; _item.name '_chem_link_angle.atom_1_comp_id' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_angle.atom_2_comp_id' '_chem_link_angle.atom_3_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_angle.atom_2_comp_id _item_description.description ; This data item indicates whether atom 2 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_angle.atom_2_comp_id' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_angle.atom_1_comp_id' '_chem_link_angle.atom_3_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_angle.atom_3_comp_id _item_description.description ; This data item indicates whether atom 3 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_angle.atom_3_comp_id' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_angle.atom_1_comp_id' '_chem_link_angle.atom_2_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_angle.atom_id_1 _item_description.description ; The id of the first of the three atoms that define the angle. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. ; _item.name '_chem_link_angle.atom_id_1' _item.category_id chem_link_angle _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_angle.atom_id_2' '_chem_link_angle.atom_id_3' _item_type.code code save_ save__chem_link_angle.atom_id_2 _item_description.description ; The id of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. ; _item.name '_chem_link_angle.atom_id_2' _item.category_id chem_link_angle _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_angle.atom_id_1' '_chem_link_angle.atom_id_3' _item_type.code code save_ save__chem_link_angle.atom_id_3 _item_description.description ; The id of the third of the three atoms that define the angle. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. ; _item.name '_chem_link_angle.atom_id_3' _item.category_id chem_link_angle _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_angle.atom_id_1' '_chem_link_angle.atom_id_2' _item_type.code code save_ save__chem_link_angle.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_chem_link_angle.link_id' _item.mandatory_code yes save_ save__chem_link_angle.value_angle _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees. ; _item.name '_chem_link_angle.value_angle' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_chem_link_angle.value_angle_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__chem_link_angle.value_angle_esd _item_description.description ; The estimated standard deviation of _chem_link_angle.value_angle. ; _item.name '_chem_link_angle.value_angle_esd' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_related.related_name '_chem_link_angle.value_angle' _item_related.function_code associated_value _item_type.code float _item_units.code degrees save_ save__chem_link_angle.value_dist _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3. ; _item.name '_chem_link_angle.value_dist' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_link_angle.value_dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_link_angle.value_dist_esd _item_description.description ; The estimated standard deviation of _chem_comp_angle.value_dist_esd. ; _item.name '_chem_link_angle.value_dist_esd' _item.category_id chem_link_angle _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_link_angle.value_dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ #################### ## CHEM_LINK_BOND ## #################### save_CHEM_LINK_BOND _category.description ; Data items in the CHEM_LINK_BOND category record details about bonds in a linkage between components in the chemical structure. ; _category.id chem_link_bond _category.mandatory_code no loop_ _category_key.name '_chem_link_bond.link_id' '_chem_link_bond.atom_id_1' '_chem_link_bond.atom_id_2' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - Engh and Huber parameters as interpreted by J. P. Priestle ; ; loop_ _chem_link_bond.link_id _chem_link_bond.value_dist _chem_link_bond.value_dist_esd _chem_link_bond.atom_id_1 _chem_link_bond.atom_1_comp_id _chem_link_bond.atom_id_2 _chem_link_bond.atom_2_comp_id PEPTIDE 1.458 0.019 N 1 CA 1 PEPTIDE 1.525 0.021 CA 1 C 1 PEPTIDE 1.329 0.014 C 1 N 2 PEPTIDE 1.231 0.020 C 1 O 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_bond.atom_1_comp_id _item_description.description ; This data item indicates whether atom 1 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_bond.atom_1_comp_id' _item.category_id chem_link_bond _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_bond.atom_2_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_bond.atom_2_comp_id _item_description.description ; This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the linkage. ; _item.name '_chem_link_bond.atom_2_comp_id' _item.category_id chem_link_bond _item.mandatory_code no _item_dependent.dependent_name '_chem_link_bond.atom_1_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_bond.atom_id_1 _item_description.description ; The id of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_bond.atom_id_1' _item.category_id chem_link_bond _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_bond.atom_id_2' _item_type.code code save_ save__chem_link_bond.atom_id_2 _item_description.description ; The id of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. ; _item.name '_chem_link_bond.atom_id_2' _item.category_id chem_link_bond _item.mandatory_code yes _item_dependent.dependent_name '_chem_link_bond.atom_id_1' _item_type.code code save_ save__chem_link_bond.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_chem_link_bond.link_id' _item.mandatory_code yes save_ save__chem_link_bond.value_dist _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; _item.name '_chem_link_bond.value_dist' _item.category_id chem_link_bond _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_link_bond.value_dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_link_bond.value_dist_esd _item_description.description ; The estimated standard deviation of _chem_link_bond.value_dist_esd. ; _item.name '_chem_link_bond.value_dist_esd' _item.category_id chem_link_bond _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_link_bond.value_dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__chem_link_bond.value_order _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. ; _item.name '_chem_link_bond.value_order' _item.category_id chem_link_bond _item.mandatory_code no _item_default.value sing _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalised double bond' pi 'pi bond' save_ #################### ## CHEM_LINK_CHIR ## #################### save_CHEM_LINK_CHIR _category.description ; Data items in the CHEM_LINK_CHIR category provide detail about the chiral centers in a linkage between two chemical components. The atoms bonded to the chiral atom are specified in the CHEM_LINK_CHIR_ATOM category. ; _category.id chem_link_chir _category.mandatory_code no loop_ _category_key.name '_chem_link_chir.link_id' '_chem_link_chir.id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_chir.atom_comp_id _item_description.description ; This data item indicates whether the chiral atom is found in the first or the second of the two component connected by the linkage. ; _item.name '_chem_link_chir.atom_comp_id' _item.category_id chem_link_chir _item.mandatory_code no loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_chir.atom_id _item_description.description ; The id of the atom that is a chiral center. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_chir.atom_id' _item.mandatory_code yes _item_type.code code save_ save__chem_link_chir.atom_config _item_description.description ; The chiral configuration of the atom that is a chiral center. ; _item.name '_chem_link_chir.atom_config' _item.category_id chem_link_chir _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail R 'absolute configuration R' S 'absolute configuration S' save_ save__chem_link_chir.id _item_description.description ; The value of _chem_link_chir.id must uniquely identify a record in the CHEM_LINK_CHIR list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_link_chir.id' chem_link_chir yes '_chem_link_chir_atom.chir_id' chem_link_chir_atom yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_link_chir_atom.chir_id' '_chem_link_chir.id' _item_type.code code save_ save__chem_link_chir.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_chem_link_chir.link_id' _item.mandatory_code yes save_ save__chem_link_chir.number_atoms_all _item_description.description ; The total number of atoms bonded to the atom specified by _chem_link_chir.atom_id. ; _item.name '_chem_link_chir.number_atoms_all' _item.category_id chem_link_chir _item.mandatory_code no _item_type.code int save_ save__chem_link_chir.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms bonded to the atom specified by _chem_link_chir.atom_id. ; _item.name '_chem_link_chir.number_atoms_nh' _item.category_id chem_link_chir _item.mandatory_code no _item_type.code int save_ save__chem_link_chir.volume_flag _item_description.description ; A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. ; _item.name '_chem_link_chir.volume_flag' _item.category_id chem_link_chir _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail sign 'match magnitude and sign' nosign 'match magnitude only' save_ save__chem_link_chir.volume_three _item_description.description ; The chiral volume V(c), for chiral centers that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_link_chir.atom_id to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_link_chir.atom_id to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_link_chir.atom_id to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross product ; _item.name '_chem_link_chir.volume_three' _item.category_id chem_link_chir _item.mandatory_code no _item_related.related_name '_chem_link_chir.volume_three_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_cubed save_ save__chem_link_chir.volume_three_esd _item_description.description ; The estimated standard deviation of _chem_link_chir.volume_three. ; _item.name '_chem_link_chir.volume_three_esd' _item.category_id chem_link_chir _item.mandatory_code no _item_related.related_name '_chem_link_chir.volume_three' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms_cubed save_ ######################### ## CHEM_LINK_CHIR_ATOM ## ######################### save_CHEM_LINK_CHIR_ATOM _category.description ; Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a linkage between two chemical components. ; _category.id chem_link_chir_atom _category.mandatory_code no loop_ _category_key.name '_chem_link_chir_atom.chir_id' '_chem_link_chir_atom.atom_id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_chir_atom.atom_comp_id _item_description.description ; This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_chir_atom.atom_comp_id' _item.category_id chem_link_chir_atom _item.mandatory_code no loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_chir_atom.atom_id _item_description.description ; The id of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_chir_atom.atom_id' _item.mandatory_code yes _item_type.code code save_ save__chem_link_chir_atom.chir_id _item_description.description ; This data item is a pointer to _chem_link_chir.id in the CHEM_LINK_CHIR category. ; _item.name '_chem_link_chir_atom.chir_id' _item.mandatory_code yes save_ save__chem_link_chir_atom.dev _item_description.description ; The estimated standard deviation of the position of this atom from the plane defined by all of the atoms in the plane. ; _item.name '_chem_link_chir_atom.dev' _item.category_id chem_link_chir_atom _item.mandatory_code no _item_type.code float _item_units.code angstroms save_ ###################### ## CHEM_LINK_PLANE ## ###################### save_CHEM_LINK_PLANE _category.description ; Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a linkage between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category. ; _category.id chem_link_plane _category.mandatory_code no loop_ _category_key.name '_chem_link_plane.link_id' '_chem_link_plane.id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_plane.id _item_description.description ; The value of _chem_link_plane.id must uniquely identify a record in the CHEM_LINK_PLANE list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_link_plane.id' chem_link_plane yes '_chem_link_plane_atom.plane_id' chem_link_plane_atom yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_link_plane_atom.plane_id' '_chem_link_plane.id' _item_type.code code save_ save__chem_link_plane.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_chem_link_plane.link_id' _item.mandatory_code yes save_ save__chem_link_plane.number_atoms_all _item_description.description ; The total number of atoms in the plane. ; _item.name '_chem_link_plane.number_atoms_all' _item.category_id chem_link_plane _item.mandatory_code no _item_type.code int save_ save__chem_link_plane.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms in the plane. ; _item.name '_chem_link_plane.number_atoms_nh' _item.category_id chem_link_plane _item.mandatory_code no _item_type.code int save_ ########################### ## CHEM_LINK_PLANE_ATOM ## ########################### save_CHEM_LINK_PLANE_ATOM _category.description ; Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a linkage between two chemical components. ; _category.id chem_link_plane_atom _category.mandatory_code no loop_ _category_key.name '_chem_link_plane_atom.plane_id' '_chem_link_plane_atom.atom_id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_plane_atom.atom_comp_id _item_description.description ; This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_plane_atom.atom_comp_id' _item.category_id chem_link_plane_atom _item.mandatory_code no loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_plane_atom.atom_id _item_description.description ; The id of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_plane_atom.atom_id' _item.mandatory_code yes _item_type.code code save_ save__chem_link_plane_atom.plane_id _item_description.description ; This data item is a pointer to _chem_link_plane.id in the CHEM_LINK_PLANE category. ; _item.name '_chem_link_plane_atom.plane_id' _item.mandatory_code yes save_ #################### ## CHEM_LINK_TOR ## #################### save_CHEM_LINK_TOR _category.description ; Data items in the CHEM_LINK_TOR category record details about the torsion angles in a linkage between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category. ; _category.id chem_link_tor _category.mandatory_code no loop_ _category_key.name '_chem_link_tor.link_id' '_chem_link_tor.id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_tor.atom_1_comp_id _item_description.description ; This data item indicates whether atom 1 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_tor.atom_1_comp_id' _item.category_id chem_link_tor _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_tor.atom_2_comp_id' '_chem_link_tor.atom_3_comp_id' '_chem_link_tor.atom_4_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_tor.atom_2_comp_id _item_description.description ; This data item indicates whether atom 2 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_tor.atom_2_comp_id' _item.category_id chem_link_tor _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_tor.atom_1_comp_id' '_chem_link_tor.atom_3_comp_id' '_chem_link_tor.atom_4_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_tor.atom_3_comp_id _item_description.description ; This data item indicates whether atom 3 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_tor.atom_3_comp_id' _item.category_id chem_link_tor _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_tor.atom_1_comp_id' '_chem_link_tor.atom_2_comp_id' '_chem_link_tor.atom_4_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_tor.atom_4_comp_id _item_description.description ; This data item indicates whether atom 4 is found in the first or the second of the two components connected by the linkage. ; _item.name '_chem_link_tor.atom_4_comp_id' _item.category_id chem_link_tor _item.mandatory_code no loop_ _item_dependent.dependent_name '_chem_link_tor.atom_1_comp_id' '_chem_link_tor.atom_2_comp_id' '_chem_link_tor.atom_3_comp_id' loop_ _item_enumeration.value _item_enumeration.detail 1 'the atom is in component 1' 2 'the atom is in component 2' _item_type.code ucode save_ save__chem_link_tor.atom_id_1 _item_description.description ; The id of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_tor.atom_id_1' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_tor.atom_id_2' '_chem_link_tor.atom_id_3' '_chem_link_tor.atom_id_4' _item_type.code code save_ save__chem_link_tor.atom_id_2 _item_description.description ; The id of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_tor.atom_id_2' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_tor.atom_id_1' '_chem_link_tor.atom_id_3' '_chem_link_tor.atom_id_4' _item_type.code code save_ save__chem_link_tor.atom_id_3 _item_description.description ; The id of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_tor.atom_id_3' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_tor.atom_id_1' '_chem_link_tor.atom_id_2' '_chem_link_tor.atom_id_4' _item_type.code code save_ save__chem_link_tor.atom_id_4 _item_description.description ; The id of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; _item.name '_chem_link_tor.atom_id_4' _item.mandatory_code yes loop_ _item_dependent.dependent_name '_chem_link_tor.atom_id_1' '_chem_link_tor.atom_id_2' '_chem_link_tor.atom_id_3' _item_type.code code save_ save__chem_link_tor.id _item_description.description ; The value of _chem_link_tor.id must uniquely identify a record in the CHEM_LINK_TOR list. ; loop_ _item.name _item.category_id _item.mandatory_code '_chem_link_tor.id' chem_link_tor yes '_chem_link_tor_value.tor_id' chem_link_tor_value yes loop_ _item_linked.child_name _item_linked.parent_name '_chem_link_tor_value.tor_id' '_chem_link_tor.id' _item_type.code code save_ save__chem_link_tor.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_chem_link_tor.link_id' _item.mandatory_code yes save_ ########################## ## CHEM_LINK_TOR_VALUE ## ########################## save_CHEM_LINK_TOR_VALUE _category.description ; Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. ; _category.id chem_link_tor_value _category.mandatory_code no _category_key.name '_chem_link_tor_value.tor_id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chem_link_tor_value.tor_id _item_description.description ; This data item is a pointer to _chem_link_tor.id in the CHEM_LINK_TOR category. ; _item.name '_chem_link_tor_value.tor_id' _item.mandatory_code yes save_ save__chem_link_tor_value.angle _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees. ; _item.name '_chem_link_tor_value.angle' _item.category_id chem_link_tor_value _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _item_related.related_name '_chem_link_tor_value.angle_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__chem_link_tor_value.angle_esd _item_description.description ; The estimated standard deviation of _chem_link_tor_value.angle. ; _item.name '_chem_link_tor_value.angle_esd' _item.category_id chem_link_tor_value _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 _item_related.related_name '_chem_link_tor_value.angle' _item_related.function_code associated_value _item_type.code float _item_units.code degrees save_ save__chem_link_tor_value.dist _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 will yield the same distance as a 60 degree angle). However the distance specification can be useful for refinement in situations in which the angle is already close to the desired value. ; _item.name '_chem_link_tor_value.dist' _item.category_id chem_link_tor_value _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_link_tor_value.dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__chem_link_tor_value.dist_esd _item_description.description ; The estimated standard deviation of _chem_link_tor_value.dist_esd. ; _item.name '_chem_link_tor_value.dist_esd' _item.category_id chem_link_tor_value _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_chem_link_tor_value.dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ ############## ## CHEMICAL ## ############## save_CHEMICAL _category.description ; Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. ; _category.id chemical _category.mandatory_code no _category_key.name '_chemical.entry_id' loop_ _category_group.id 'inclusive_group' 'chemical_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [(1996). Acta Cryst. C52, 765-767]. ; ; _chemical.entry_id '9597gaus' _chemical.name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0) ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chemical.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_chemical.entry_id' _item.mandatory_code yes save_ save__chemical.compound_source _item_description.description ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; _item.name '_chemical.compound_source' _item.category_id chemical _item.mandatory_code no _item_aliases.alias_name '_chemical_compound_source' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'From Norilsk (USSR)' 'Extracted from the bark of Cinchona Naturalis' save_ save__chemical.melting_point _item_description.description ; The temperature in kelvins at which a crystalline solid changes to a liquid. ; _item.name '_chemical.melting_point' _item.category_id chemical _item.mandatory_code no _item_aliases.alias_name '_chemical_melting_point' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code kelvins save_ save__chemical.name_common _item_description.description ; Trivial name by which the compound is commonly known. ; _item.name '_chemical.name_common' _item.category_id chemical _item.mandatory_code no _item_aliases.alias_name '_chemical_name_common' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case '1-bromoestradiol' save_ save__chemical.name_mineral _item_description.description ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical.compound_source. ; _item.name '_chemical.name_mineral' _item.category_id chemical _item.mandatory_code no _item_aliases.alias_name '_chemical_name_mineral' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'chalcopyrite' save_ save__chemical.name_structure_type _item_description.description ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; _item.name '_chemical.name_structure_type' _item.category_id chemical _item.mandatory_code no _item_aliases.alias_name '_chemical_name_structure_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'perovskite' 'sphalerite' 'A15' save_ save__chemical.name_systematic _item_description.description ; IUPAC or Chemical Abstracts full name of compound. ; _item.name '_chemical.name_systematic' _item.category_id chemical _item.mandatory_code no _item_aliases.alias_name '_chemical_name_systematic' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case '1-bromoestra-1,3,5(10)-triene-3,17\b-diol' save_ ######################## ## CHEMICAL_CONN_ATOM ## ######################## save_CHEMICAL_CONN_ATOM _category.description ; Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity. ; _category.id chemical_conn_atom _category.mandatory_code no _category_key.name '_chemical_conn_atom.number' loop_ _category_group.id 'inclusive_group' 'chemical_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [(1996). Acta Cryst. C52, 951-953]. ; ; loop_ _chemical_conn_atom.number _chemical_conn_atom.type_symbol _chemical_conn_atom.display_x _chemical_conn_atom.display_y _chemical_conn_atom.NCA _chemical_conn_atom.NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chemical_conn_atom.charge _item_description.description ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; _item.name '_chemical_conn_atom.charge' _item.category_id chemical_conn_atom _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_atom_charge' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0 loop_ _item_range.maximum _item_range.minimum 6 6 6 -6 -6 -6 _item_type.code int loop_ _item_examples.case _item_examples.detail 1 'for an ammonium nitrogen' -1 'for a chloride ion' save_ save__chemical_conn_atom.display_x _item_description.description ; The 2D Cartesian x coordinate of the position of this atom in a recognisable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. If absent, values will be assigned by the journal or database staff. ; _item.name '_chemical_conn_atom.display_x' _item.category_id chemical_conn_atom _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_atom_display_x' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_chemical_conn_atom.display_y' loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_type.code float save_ save__chemical_conn_atom.display_y _item_description.description ; The 2D Cartesian y coordinate of the position of this atom in a recognisable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. If absent, values will be assigned by the journal or database staff. ; _item.name '_chemical_conn_atom.display_y' _item.category_id chemical_conn_atom _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_atom_display_y' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_chemical_conn_atom.display_x' loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_type.code float save_ save__chemical_conn_atom.NCA _item_description.description ; The number of connected atoms excluding terminal hydrogen atoms. ; _item.name '_chemical_conn_atom.NCA' _item.category_id chemical_conn_atom _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_atom_NCA' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__chemical_conn_atom.NH _item_description.description ; The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the ATOM_SITE list. ; _item.name '_chemical_conn_atom.NH' _item.category_id chemical_conn_atom _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_atom_NH' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__chemical_conn_atom.number _item_description.description ; The chemical sequence number to be associated with this atom. Within an ATOM_SITE list this number must match with one of the _atom_site.chemical_conn_number values. ; loop_ _item.name _item.category_id _item.mandatory_code '_chemical_conn_atom.number' chemical_conn_atom yes '_atom_site.chemical_conn_number' atom_site no '_chemical_conn_bond.atom_1' chemical_conn_bond yes '_chemical_conn_bond.atom_2' chemical_conn_bond yes _item_aliases.alias_name '_chemical_conn_atom_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.chemical_conn_number' '_chemical_conn_atom.number' '_chemical_conn_bond.atom_1' '_chemical_conn_atom.number' '_chemical_conn_bond.atom_2' '_chemical_conn_atom.number' loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int save_ save__chemical_conn_atom.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; _item.name '_chemical_conn_atom.type_symbol' _item.mandatory_code yes _item_aliases.alias_name '_chemical_conn_atom_type_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ ######################## ## CHEMICAL_CONN_BOND ## ######################## save_CHEMICAL_CONN_BOND _category.description ; Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the _chemical_conn_atom. list and the nature of the chemical bond between these atoms. ; _category.id chemical_conn_bond _category.mandatory_code no loop_ _category_key.name '_chemical_conn_bond.atom_1' '_chemical_conn_bond.atom_2' loop_ _category_group.id 'inclusive_group' 'chemical_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [(1996). Acta Cryst. C52, 951-953]. ; ; loop_ _chemical_conn_bond.atom_1 _chemical_conn_bond.atom_2 _chemical_conn_bond.type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 sing ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chemical_conn_bond.atom_1 _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; _item.name '_chemical_conn_bond.atom_1' _item.mandatory_code yes _item_aliases.alias_name '_chemical_conn_bond_atom_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_chemical_conn_bond.atom_2' save_ save__chemical_conn_bond.atom_2 _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; _item.name '_chemical_conn_bond.atom_2' _item.mandatory_code yes _item_aliases.alias_name '_chemical_conn_bond_atom_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_chemical_conn_bond.atom_1' save_ save__chemical_conn_bond.type _item_description.description ; The chemical bond type associated with the connection between the two sites _chemical_conn_bond.atom_1 and _chemical_conn_bond.atom_2. ; _item.name '_chemical_conn_bond.type' _item.category_id chemical_conn_bond _item.mandatory_code no _item_aliases.alias_name '_chemical_conn_bond_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value sing _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail sing 'single bond' doub 'double bond' trip 'triple bond' quad 'quadruple bond' arom 'aromatic bond' poly 'polymeric bond' delo 'delocalised double bond' pi 'pi bond' save_ ###################### ## CHEMICAL_FORMULA ## ###################### save_CHEMICAL_FORMULA _category.description ; Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and _chemical_formula.sum. For the data item _chemical_formula.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count. 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for _chemical_formula.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety should be: C, H followed by the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. ; _category.id chemical_formula _category.mandatory_code no _category_key.name '_chemical_formula.entry_id' loop_ _category_group.id 'inclusive_group' 'chemical_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _chemical_formula.entry_id 'TOZ' _chemical_formula.moiety 'C18 H25 N O3' _chemical_formula.sum 'C18 H25 N O3' _chemical_formula.weight 303.40 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__chemical_formula.analytical _item_description.description ; Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (e.s.d.'s). ; _item.name '_chemical_formula.analytical' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_analytical' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'Fe2.45(2) Ni1.60(3) S4' save_ save__chemical_formula.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_chemical_formula.entry_id' _item.mandatory_code yes save_ save__chemical_formula.iupac _item_description.description ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other _chemical_formula_ entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other _chemical_formula_ data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; _item.name '_chemical_formula.iupac' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_iupac' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' save_ save__chemical_formula.moiety _item_description.description ; Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORUMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: 1. Moieties are separated by commas ','. 2. The order of elements within a moiety follows general rule 5 in the CHEMICAL_FORMULA category description. 3. Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. 4. Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; _item.name '_chemical_formula.moiety' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_moiety' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'C7 H4 Cl Hg N O3 S' 'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-' 'C12 H16 N2 O6, 5(H2 O1)' "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)" save_ save__chemical_formula.structural _item_description.description ; See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom type and atom site data should not be included in this formula (see also _chemical_formula.analytical). ; _item.name '_chemical_formula.structural' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_structural' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'Ca ((Cl O3)2 O)2 (H2 O)6' '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2' save_ save__chemical_formula.sum _item_description.description ; See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule 5 in the CHEMICAL_FORMULA category description. Parentheses are not normally used. ; _item.name '_chemical_formula.sum' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_sum' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'C18 H19 N7 O8 S' save_ save__chemical_formula.weight _item_description.description ; Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula.structural, chemical_formula.moiety or chemical_forumula.sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal.density_diffrn. ; _item.name '_chemical_formula.weight' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_weight' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ save__chemical_formula.weight_meas _item_description.description ; Formula mass in daltons measured by a non-diffraction experiment. ; _item.name '_chemical_formula.weight_meas' _item.category_id chemical_formula _item.mandatory_code no _item_aliases.alias_name '_chemical_formula_weight_meas' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ ############## ## CITATION ## ############## save_CITATION _category.description ; Data items in the CITATION category record details about the literature cited relevant to the contents of the data block. ; _category.id citation _category.mandatory_code no _category_key.name '_citation.id' loop_ _category_group.id 'inclusive_group' 'citation_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 'J. Biol. Chem.' 265 . 14209 14219 1990 HBCHA3 0021-9258 071 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 'Nature' 337 . 615 619 1989 NATUAS 0028-0836 006 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 'J. Biol. Chem.' 264 . 1919 1921 1989 HBCHA3 0021-9258 071 . . . ; Crystallization of the unliganded enzyme. ; 4 no ; Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. ; US 'J. Biol. Chem.' 264 . 2307 2312 1989 HBCHA3 0021-9258 071 . . . ; Expression and purification of the enzyme. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__citation.abstract _item_description.description ; Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; _item.name '_citation.abstract' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_abstract' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__citation.abstract_id_CAS _item_description.description ; The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles. ; _item.name '_citation.abstract_id_CAS' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_abstract_id_CAS' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__citation.book_id_ISBN _item_description.description ; The International Standard Book Number (ISBN) code assigned to the book cited; relevant for book chapters. ; _item.name '_citation.book_id_ISBN' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_book_id_ISBN' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__citation.book_publisher _item_description.description ; The name of the publisher of the citation; relevant for book chapters. ; _item.name '_citation.book_publisher' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_book_publisher' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'John Wiley and Sons' save_ save__citation.book_publisher_city _item_description.description ; The location of the publisher of the citation; relevant for book chapters. ; _item.name '_citation.book_publisher_city' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_book_publisher_city' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'London' save_ save__citation.book_title _item_description.description ; The title of the book in which the citation appeared; relevant for book chapters. ; _item.name '_citation.book_title' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_book_title' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__citation.coordinate_linkage _item_description.description ; _citation.coordinate_linkage states whether or not this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to creation of the data block, the value of this data item would be 'no'. ; _item.name '_citation.coordinate_linkage' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_coordinate_linkage' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'citation unrelated to current coordinates' n 'abbreviation for "no"' yes 'citation related to current coordinates' y 'abbreviation for "yes"' save_ save__citation.country _item_description.description ; The country of publication; relevant for both journal articles and book chapters. ; _item.name '_citation.country' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_country' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__citation.database_id_Medline _item_description.description ; Ascession number used by Medline to categorize a specific bibliographic entry. ; _item.name '_citation.database_id_Medline' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_database_id_Medline' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int _item_examples.case 89064067 save_ save__citation.details _item_description.description ; A description of special aspects that describe the relationship of the contents of the data block to the literature item cited. ; _item.name '_citation.details' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_special_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case ; citation relates to this precise coordinate set ; ; citation relates to earlier low-resolution structure ; ; citation relates to further refinement of structure reported in citation 2 ; save_ save__citation.id _item_description.description ; The value of _citation.id must uniquely identify a record in the CITATION list. The _citation.id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_citation.id' citation yes '_citation_author.citation_id' citation_author yes '_citation_editor.citation_id' citation_editor yes '_software.citation_id' software yes _item_aliases.alias_name '_citation_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_citation_author.citation_id' '_citation.id' '_citation_editor.citation_id' '_citation.id' '_software.citation_id' '_citation.id' _item_type.code code loop_ _item_examples.case 'primary' '1' '2' save_ save__citation.journal_abbrev _item_description.description ; Abbreviated name of the journal cited as given in the Chemical Abstracts Service Source Index. ; _item.name '_citation.journal_abbrev' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_abbrev' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case 'J. Mol. Biol.' save_ save__citation.journal_id_ASTM _item_description.description ; The American Society for the Testing of Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. ; _item.name '_citation.journal_id_ASTM' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_id_ASTM' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__citation.journal_id_CSD _item_description.description ; The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Brookhaven Protein Data Bank (PDB). ; _item.name '_citation.journal_id_CSD' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_id_CSD' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case '070' save_ save__citation.journal_id_ISSN _item_description.description ; The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. ; _item.name '_citation.journal_id_ISSN' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_id_ISSN' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__citation.journal_full _item_description.description ; Full name of the journal cited; relevant for journal articles. ; _item.name '_citation.journal_full' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_full' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'Journal of Molecular Biology' save_ save__citation.journal_issue _item_description.description ; Issue number of the journal cited; relevant for journal articles. ; _item.name '_citation.journal_issue' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_issue' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case '2' save_ save__citation.journal_volume _item_description.description ; Volume number of the journal cited; relevant for journal articles. ; _item.name '_citation.journal_volume' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_journal_volume' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case '174' save_ save__citation.language _item_description.description ; Language in which the citation appears. ; _item.name '_citation.language' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_language' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case 'german' save_ save__citation.page_first _item_description.description ; The first page of the citation; relevant for journal articles and book chapters. ; _item.name '_citation.page_first' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_page_first' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__citation.page_last _item_description.description ; The last page of the citation; relevant for journal articles and book chapters. ; _item.name '_citation.page_last' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_page_last' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__citation.title _item_description.description ; The title of the citation; relevant for both journal articles and book chapters. ; _item.name '_citation.title' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_title' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Structure of Blah-Blah at 2.1 \%Angstr\"om Resolution. ; save_ save__citation.year _item_description.description ; The year of the citation; relevant for both journal articles and book chapters. ; _item.name '_citation.year' _item.category_id citation _item.mandatory_code no _item_aliases.alias_name '_citation_year' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int _item_examples.case 1984 save_ ##################### ## CITATION_AUTHOR ## ##################### save_CITATION_AUTHOR _category.description ; Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list. ; _category.id citation_author _category.mandatory_code no loop_ _category_key.name '_citation_author.citation_id' '_citation_author.name' loop_ _category_group.id 'inclusive_group' 'citation_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and/or laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name primary 1 'Fitzgerald, P.M.D.' primary 2 'McKeever, B.M.' primary 3 'Van Middlesworth, J.F.' primary 4 'Springer, J.P.' primary 5 'Heimbach, J.C.' primary 6 'Leu, C.-T.' primary 7 'Herber, W.K.' primary 8 'Dixon, R.A.F.' primary 9 'Darke, P.L.' 2 1 'Navia, M.A.' 2 2 'Fitzgerald, P.M.D.' 2 3 'McKeever, B.M.' 2 4 'Leu, C.-T.' 2 5 'Heimbach, J.C.' 2 6 'Herber, W.K.' 2 7 'Sigal, I.S.' 2 8 'Darke, P.L.' 2 9 'Springer, J.P.' 3 1 'McKeever, B.M.' 3 2 'Navia, M.A.' 3 3 'Fitzgerald, P.M.D.' 3 4 'Springer, J.P.' 3 5 'Leu, C.-T.' 3 6 'Heimbach, J.C.' 3 7 'Herber, W.K.' 3 8 'Sigal, I.S.' 3 9 'Darke, P.L.' 4 1 'Darke, P.L.' 4 2 'Leu, C.-T.' 4 3 'Davis, L.J.' 4 4 'Heimbach, J.C.' 4 5 'Diehl, R.E.' 4 6 'Hill, W.S.' 4 7 'Dixon, R.A.F.' 4 8 'Sigal, I.S.' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__citation_author.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; _item.name '_citation_author.citation_id' _item.mandatory_code yes _item_aliases.alias_name '_citation_author_citation_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__citation_author.name _item_description.description ; Name of an author of the citation; relevant for both journal articles and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _item.name '_citation_author.name' _item.category_id citation_author _item.mandatory_code yes _item_aliases.alias_name '_citation_author_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' save_ save__citation_author.ordinal _item_description.description ; This data item defines the order of the author's name in the list of authors of a citation. ; _item.name '_citation_author.ordinal' _item.category_id citation_author _item.mandatory_code no _item_aliases.alias_name '_citation_author_ordinal' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ ##################### ## CITATION_EDITOR ## ##################### save_CITATION_EDITOR _category.description ; Data items in the CITATION_EDITOR category record details about the editor associated with book chapter citations in the CITATION list. ; _category.id citation_editor _category.mandatory_code no loop_ _category_key.name '_citation_editor.citation_id' '_citation_editor.name' loop_ _category_group.id 'inclusive_group' 'citation_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - example is completely hypothetical ; ; loop_ _citation_editor.citation_id _citation_editor.name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__citation_editor.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; _item.name '_citation_editor.citation_id' _item.mandatory_code yes _item_aliases.alias_name '_citation_editor_citation_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__citation_editor.name _item_description.description ; Names of an editor of the citation; relevant for book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; _item.name '_citation_editor.name' _item.category_id citation_editor _item.mandatory_code no _item_aliases.alias_name '_citation_editor_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' save_ save__citation_editor.ordinal _item_description.description ; This data item defines the order of the editor's name in the list of editors of a citation. ; _item.name '_citation_editor.ordinal' _item.category_id citation_editor _item.mandatory_code no _item_aliases.alias_name '_citation_editor_ordinal' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ ############### ## COMPUTING ## ############### save_COMPUTING _category.description ; Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. ; _category.id computing _category.mandatory_code no _category_key.name '_computing.entry_id' loop_ _category_group.id 'inclusive_group' 'computing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _computing.entry_id '5HVP' _computing.data_collection 'Collect (Siemens)' _computing.data_reduction 'Xengen (Howard)' _computing.molecular_graphics 'Protein (Steigemann), Frodo (Jones)' _computing.structure_refinement ; Protin/Prolsq (Konnert, Hendrickson) ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _computing.data_collection 'Philips PW1100/20 software 1976' _computing.cell_refinement 'LATCON (Xtal: Schwarzenbach & King)' _computing.data_reduction 'pwredu (McLaughlin) ADDREF SORTRF (Xtal)' _computing.structure_solution 'SHELXS86 (Sheldrick)' _computing.structure_refinement 'SHELX76 (Sheldrick) CRYLSQ (Xtal: Olthof)' _computing.publication_material 'BONDLA CIFIO (Xtal: Hall)' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__computing.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_computing.entry_id' _item.mandatory_code yes save_ save__computing.cell_refinement _item_description.description ; Software used in refining the cell. Give the program or package name and a brief reference. ; _item.name '_computing.cell_refinement' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_cell_refinement' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'CAD4 (Enraf Nonius)' save_ save__computing.data_collection _item_description.description ; Software used for data collection. Give the program or package name and a brief reference. ; _item.name '_computing.data_collection' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_data_collection' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'CAD4 (Enraf Nonius)' save_ save__computing.data_reduction _item_description.description ; Software used for data reduction. Give the program or package name and a brief reference. ; _item.name '_computing.data_reduction' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_data_reduction' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'DIFDAT, SORTRF, ADDREF (XTAL3.0, 1990)' save_ save__computing.molecular_graphics _item_description.description ; Software used for molecular graphics. Give the program or package name and a brief reference. ; _item.name '_computing.molecular_graphics' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_molecular_graphics' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'FRODO (Jones, 1986) & ORTEP (Johnson, 1965)' save_ save__computing.publication_material _item_description.description ; Software used for generating material for publication. Give the program or package name and a brief reference. ; _item.name '_computing.publication_material' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_publication_material' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__computing.structure_refinement _item_description.description ; Software used for refinement of the structure. Give the program or package name and a brief reference. ; _item.name '_computing.structure_refinement' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_structure_refinement' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'SHELX85 (Sheldrick, 1985)' 'X-PLOR (Brunger, 198?)' save_ save__computing.structure_solution _item_description.description ; Software used for solution of the structure. Give the program or package name and a brief reference. ; _item.name '_computing.structure_solution' _item.category_id computing _item.mandatory_code no _item_aliases.alias_name '_computing_structure_solution' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'SHELX85 (Sheldrick, 1985)' save_ ############## ## DATABASE ## ############## save_DATABASE _category.description ; Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older files. ; _category.id database _category.mandatory_code no _category_key.name '_database.entry_id' loop_ _category_group.id 'inclusive_group' 'compliance_group' save_ save__database.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_database.entry_id' _item.mandatory_code yes save_ save__database.code_CAS _item_description.description ; The code assigned by Chemical Abstracts. ; _item.name '_database.code_CAS' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_code_CAS' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' replacedby '_database_2.database_code' replacedby _item_type.code line save_ save__database.code_CSD _item_description.description ; The code assigned by Cambridge Structural Database (organic and metal-organic compounds). ; _item.name '_database.code_CSD' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_code_CSD' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' replacedby '_database_2.database_code' replacedby _item_type.code line save_ save__database.code_ICSD _item_description.description ; The code assigned by the Inorganic Crystal Structure Data Base. ; _item.name '_database.code_ICSD' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_code_ICSD' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' replacedby '_database_2.database_code' replacedby _item_type.code line save_ save__database.code_MDF _item_description.description ; The code assigned by the Metals Data File (metal structures). ; _item.name '_database.code_MDF' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_code_MDF' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' replacedby '_database_2.database_code' replacedby _item_type.code line save_ save__database.code_NBS _item_description.description ; The code assigned by the NBS (NIST) Crystal Data Database (lattice parameters). ; _item.name '_database.code_NBS' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_code_NBS' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' replacedby '_database_2.database_code' replacedby _item_type.code line save_ save__database.code_PDF _item_description.description ; The code assigned by the Powder Diffraction File (JCPDS/ICDD). ; _item.name '_database.code_PDF' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_code_PDF' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_related.related_name _item_related.function_code '_database_2.database_id' replacedby '_database_2.database_code' replacedby _item_type.code line save_ save__database.journal_ASTM _item_description.description ; The ASTM CODEN designatorfor a journal as given in the Chemical Source List maintained by the Chemical Astracts Service. ; _item.name '_database.journal_ASTM' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_journal_ASTM' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__database.journal_CSD _item_description.description ; The journal code used in the Cambridge Structural Database. ; _item.name '_database.journal_CSD' _item.category_id database _item.mandatory_code no _item_aliases.alias_name '_database_journal_CSD' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ ################ ## DATABASE_2 ## ################ save_DATABASE_2 _category.description ; Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The somewhat clunky name of this category (DATABASE_2) is a consequence of the name DATABASE having been already used in the CIF core, but used in a manner different than the usage in mmCIF. Since CIF data names, once adopted, cannot be changed, a new category was created. ; _category.id database_2 _category.mandatory_code no loop_ _category_key.name '_database_2.database_id' '_database_2.database_code' loop_ _category_group.id 'inclusive_group' 'database_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _database_2.database_id 'PDB' _database_2.database_code '5HVP' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__database_2.database_id _item_description.description ; An abbreviation that identifies the database. ; _item.name '_database_2.database_id' _item.category_id database_2 _item.mandatory_code yes loop_ _item_related.related_name _item_related.function_code '_database.code_CAS' replaces '_database.code_CSD' replaces '_database.code_ICSD' replaces '_database.code_MDF' replaces '_database.code_NBS' replaces '_database.code_PDF' replaces _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail CAS ; Chemical Abstracts ; CSD ; Cambridge Structural Database (organic and metal-organic compounds) ; ICSD ; Inorganic Crystal Structure Data Base ; MDF ; Metals Data File (metal structures) ; NDB ; Nucleic Acid Database ; NBS ; NBS (NIST) Crystal Data Database (lattice parameters) ; PDB ; Protein Data Bank ; PDF ; Powder Diffraction File (JCPDS/ICDD) ; save_ save__database_2.database_code _item_description.description ; The code assigned by the database identified in _database_2.database_id. ; _item.name '_database_2.database_code' _item.category_id database_2 _item.mandatory_code yes loop_ _item_related.related_name _item_related.function_code '_database.code_CAS' replaces '_database.code_CSD' replaces '_database.code_ICSD' replaces '_database.code_MDF' replaces '_database.code_NBS' replaces '_database.code_PDF' replaces _item_type.code line loop_ _item_examples.case 1ABC ABCDEF save_ ######################### ## DATABASE_PDB_CAVEAT ## ######################### save_DATABASE_PDB_CAVEAT _category.description ; Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. ; _category.id database_PDB_caveat _category.mandatory_code no _category_key.name '_database_PDB_caveat.id' loop_ _category_group.id 'inclusive_group' 'database_group' 'pdb_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - completely hypothetical ; ; loop_ _database_PDB_caveat.id _database_PDB_caveat.text 1 ; CAVEAT 1ABC THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS ; 2 ; CAVEAT 2 1ABC UNCORRECTABLE AT THIS TIME ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__database_PDB_caveat.id _item_description.description ; A unique identifier for the PDB caveat record. ; _item.name '_database_PDB_caveat.id' _item.category_id database_PDB_caveat _item.mandatory_code yes _item_type.code int save_ save__database_PDB_caveat.text _item_description.description ; The full text of the PDB caveat record. ; _item.name '_database_PDB_caveat.text' _item.category_id database_PDB_caveat _item.mandatory_code no _item_type.code text save_ ######################### ## DATABASE_PDB_MATRIX ## ######################### save_DATABASE_PDB_MATRIX _category.description ; The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. ; _category.id database_PDB_matrix _category.mandatory_code no _category_key.name '_database_PDB_matrix.entry_id' loop_ _category_group.id 'inclusive_group' 'database_group' 'pdb_group' save_ save__database_PDB_matrix.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_database_PDB_matrix.entry_id' _item.mandatory_code yes save_ save__database_PDB_matrix.origx[1][1] _item_description.description ; The [1][1] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[1][1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[1][2] _item_description.description ; The [1][2] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[1][2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[1][3] _item_description.description ; The [1][3] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[1][3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[2][1] _item_description.description ; The [2][1] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[2][1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[2][2] _item_description.description ; The [2][2] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[2][2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[2][3] _item_description.description ; The [2][3] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[2][3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[3][1] _item_description.description ; The [3][1] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[3][1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[3][2] _item_description.description ; The [3][2] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[3][2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx[3][3] _item_description.description ; The [1][1] element of the PDB ORIGX matrix. ; _item.name '_database_PDB_matrix.origx[3][3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.origx_vector[1] _item_description.description ; The [1] element of the PDB ORIGX vector. ; _item.name '_database_PDB_matrix.origx_vector[1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_matrix.origx_vector[2] _item_description.description ; The [2] element of the PDB ORIGX vector. ; _item.name '_database_PDB_matrix.origx_vector[2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_matrix.origx_vector[3] _item_description.description ; The [3] element of the PDB ORIGX vector. ; _item.name '_database_PDB_matrix.origx_vector[3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_matrix.scale[1][1] _item_description.description ; The [1][1] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[1][1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[1][2] _item_description.description ; The [1][2] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[1][2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[1][3] _item_description.description ; The [1][3] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[1][3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[2][1] _item_description.description ; The [2][1] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[2][1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[2][2] _item_description.description ; The [2][2] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[2][2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[2][3] _item_description.description ; The [2][3] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[2][3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[3][1] _item_description.description ; The [3][1] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[3][1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[3][2] _item_description.description ; The [3][2] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[3][2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale[3][3] _item_description.description ; The [1][1] element of the PDB SCALE matrix. ; _item.name '_database_PDB_matrix.scale[3][3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 1.0 _item_sub_category.id matrix _item_type.code float save_ save__database_PDB_matrix.scale_vector[1] _item_description.description ; The [1] element of the PDB SCALE vector. ; _item.name '_database_PDB_matrix.scale_vector[1]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_matrix.scale_vector[2] _item_description.description ; The [2] element of the PDB SCALE vector. ; _item.name '_database_PDB_matrix.scale_vector[2]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_matrix.scale_vector[3] _item_description.description ; The [3] element of the PDB SCALE vector. ; _item.name '_database_PDB_matrix.scale_vector[3]' _item.category_id database_PDB_matrix _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ ######################### ## DATABASE_PDB_REMARK ## ######################### save_DATABASE_PDB_REMARK _category.description ; Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. ; _category.id database_PDB_remark _category.mandatory_code no _category_key.name '_database_PDB_remark.id' loop_ _category_group.id 'inclusive_group' 'database_group' 'pdb_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REMARK 3 5HVP REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. 5HVP REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 5HVP REMARK 3 VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION 5HVP REMARK 3 RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). 5HVP REMARK 3 5HVP REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 5HVP REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 5HVP REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 5HVP REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 5HVP REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 5HVP REMARK 3 BOND DISTANCE 0.018(0.020) 5HVP REMARK 3 ANGLE DISTANCE 0.038(0.030) 5HVP REMARK 3 PLANAR 1-4 DISTANCE 0.043(0.040) 5HVP REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) 5HVP REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) 5HVP REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 5HVP REMARK 3 SINGLE TORSION CONTACT 0.216(0.500) 5HVP REMARK 3 MULTIPLE TORSION CONTACT 0.207(0.500) 5HVP REMARK 3 POSSIBLE HYDROGEN BOND 0.245(0.500) 5HVP REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 5HVP REMARK 3 PLANAR (OMEGA) 2.6(3.0) 5HVP REMARK 3 STAGGERED 17.4(15.0) 5HVP REMARK 3 ORTHONORMAL 18.1(20.0) 5HVP ; 4 ; REMARK 4 5HVP REMARK 4 THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE 5HVP REMARK 4 THE CHAIN INDICATORS *A* AND *B*. 5HVP ; # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__database_PDB_remark.id _item_description.description ; A unique identifier for the PDB remark record. ; _item.name '_database_PDB_remark.id' _item.category_id database_PDB_remark _item.mandatory_code yes _item_type.code int save_ save__database_PDB_remark.text _item_description.description ; The full text of the PDB remark record. ; _item.name '_database_PDB_remark.text' _item.category_id database_PDB_remark _item.mandatory_code no _item_type.code text save_ ###################### ## DATABASE_PDB_REV ## ###################### save_DATABASE_PDB_REV _category.description ; Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. ; _category.id database_PDB_rev _category.mandatory_code no _category_key.name '_database_PDB_rev.num' loop_ _category_group.id 'inclusive_group' 'database_group' 'pdb_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _database_PDB_rev.num _database_PDB_rev.author_name _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.mod_type 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30 'full release' 0 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__database_PDB_rev.author_name _item_description.description ; The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma, precedes the first name(s) or initial(s). ; _item.name '_database_PDB_rev.author_name' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code line loop_ _item_examples.case 'Bleary, Percival R.' "O'Neil, F.K." 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' save_ save__database_PDB_rev.date _item_description.description ; Date the PDB revision took place. Taken from the REVDAT record. ; _item.name '_database_PDB_rev.date' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code yyyy-mm-dd save_ save__database_PDB_rev.date_original _item_description.description ; Date the entry first entered the PDB database in the form: yyyy-mm-dd. Taken from the PDB HEADER record. ; _item.name '_database_PDB_rev.date_original' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code yyyy-mm-dd _item_examples.case '1980-08-21' save_ save__database_PDB_rev.mod_type _item_description.description ; Taken from the REVDAT record. Refer to the Protein Data Bank format description for details. ; _item.name '_database_PDB_rev.mod_type' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code int loop_ _item_enumeration.value _item_enumeration.detail 0 'initial entry' 1 'all other types of modification' 2 'modifications to CONECT records' 3 ; modifications affecting the coordinates or their transforms (CRYST1, ORIGX, SCALE, MTRIX, TVECT, ATOM, HETATM, SIGATM records) ; save_ save__database_PDB_rev.num _item_description.description ; The value of _database_PDB_rev.num must uniquely and sequentially identify a record in the _database_PDB_rev. list. Note that this item must be a number, and that modification numbers are assigned in increasing numerical order. ; loop_ _item.name _item.category_id _item.mandatory_code '_database_PDB_rev.num' database_PDB_rev yes '_database_PDB_rev_record.rev_num' database_PDB_rev_record yes loop_ _item_linked.child_name _item_linked.parent_name '_database_PDB_rev_record.rev_num' '_database_PDB_rev.num' _item_type.code int save_ save__database_PDB_rev.replaced_by _item_description.description ; The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block. ; _item.name '_database_PDB_rev.replaced_by' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code line save_ save__database_PDB_rev.replaces _item_description.description ; The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block. ; _item.name '_database_PDB_rev.replaces' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code line save_ save__database_PDB_rev.status _item_description.description ; This definition is preliminary - need to consult with PDB about what they need here. ; _item.name '_database_PDB_rev.status' _item.category_id database_PDB_rev _item.mandatory_code no _item_type.code uline loop_ _item_enumeration.value 'in preparation' 'prerelease' 'full release' 'obsolete' save_ ############################# ## DATABASE_PDB_REV_RECORD ## ############################# save_DATABASE_PDB_REV_RECORD _category.description ; Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. ; _category.id database_PDB_rev_record _category.mandatory_code no _category_key.name '_database_PDB_rev_record.rev_num' loop_ _category_group.id 'inclusive_group' 'database_group' 'pdb_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - example is completely hypothetical ; ; loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.type _database_PDB_rev_record.details 1 CONECT 'Error fix - incorrect connection between atoms 2312 and 2317' 2 MATRIX 'For consistency with 1995-08-04 style-guide' 3 ORIGX 'Based on new data from author' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__database_PDB_rev_record.details _item_description.description ; A description of special aspects of the revision of records in this PDB entry. ; _item.name '_database_PDB_rev_record.details' _item.category_id database_PDB_rev_record _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Based on new data from author' 'For consistency with 1995-08-04 style-guide' 'For consistency with structural class' save_ save__database_PDB_rev_record.rev_num _item_description.description ; This data item is a pointer to _database_PDB_rev.num in the DATABASE_PDB_REV category. ; _item.name '_database_PDB_rev_record.rev_num' _item.mandatory_code yes save_ save__database_PDB_rev_record.type _item_description.description ; The types of records that were changed in this revision to a PDB entry. ; _item.name '_database_PDB_rev_record.type' _item.category_id database_PDB_rev_record _item.mandatory_code yes _item_type.code line loop_ _item_examples.case 'CRYST1' 'SCALE' 'MTRIX' 'ATOM' 'HETATM' save_ ######################## ## DATABASE_PDB_TVECT ## ######################## save_DATABASE_PDB_TVECT _category.description ; The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. ; _category.id database_PDB_tvect _category.mandatory_code no _category_key.name '_database_PDB_tvect.id' loop_ _category_group.id 'inclusive_group' 'database_group' 'pdb_group' save_ save__database_PDB_tvect.details _item_description.description ; A description of special aspects of this TVECT. ; _item.name '_database_PDB_tvect.details' _item.category_id database_PDB_tvect _item.mandatory_code no _item_type.code text save_ save__database_PDB_tvect.id _item_description.description ; The value of _database_PDB_tvect.id must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier. ; _item.name '_database_PDB_tvect.id' _item.category_id database_PDB_tvect _item.mandatory_code yes _item_type.code code save_ save__database_PDB_tvect.vector[1] _item_description.description ; The [1] element of the PDB TVECT vector. ; _item.name '_database_PDB_tvect.vector[1]' _item.category_id database_PDB_tvect _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_tvect.vector[2] _item_description.description ; The [2] element of the PDB TVECT vector. ; _item.name '_database_PDB_tvect.vector[2]' _item.category_id database_PDB_tvect _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ save__database_PDB_tvect.vector[3] _item_description.description ; The [3] element of the PDB TVECT vector. ; _item.name '_database_PDB_tvect.vector[3]' _item.category_id database_PDB_tvect _item.mandatory_code no _item_default.value 0.0 _item_sub_category.id vector _item_type.code float save_ ############ ## DIFFRN ## ############ save_DIFFRN _category.description ; Data items in the DIFFRN category record details about the diffraction data and its measurement. ; _category.id diffrn _category.mandatory_code no _category_key.name '_diffrn.id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _diffrn.id 'Set1' _diffrn.ambient_temp 293(3) _diffrn.ambient_environment ; Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air ; _diffrn.crystal_support ; 0.7 mm glass capillary, sealed with dental wax ; _diffrn.crystal_treatment ; Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _diffrn.id 'd1' _diffrn.details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan. ; _diffrn.ambient_temp 293 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn.ambient_environment _item_description.description ; The gas or liquid surrounding the sample, if not air. ; _item.name '_diffrn.ambient_environment' _item.category_id diffrn _item.mandatory_code no _item_aliases.alias_name '_diffrn_ambient_environment' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__diffrn.ambient_pressure _item_description.description ; The mean pressure in kilopascals at which the intensities were measured. ; _item.name '_diffrn.ambient_pressure' _item.category_id diffrn _item.mandatory_code no _item_aliases.alias_name '_diffrn_ambient_pressure' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_diffrn.ambient_pressure_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code kilopascals save_ save__diffrn.ambient_pressure_esd _item_description.description ; The estimated standard deviation of _diffrn.ambient_pressure. ; _item.name '_diffrn.ambient_pressure_esd' _item.category_id diffrn _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_diffrn.ambient_pressure' _item_related.function_code associated_value _item_type.code float _item_units.code kilopascals save_ save__diffrn.ambient_temp _item_description.description ; The mean temperature in kelvins at which the intensities were measured. ; _item.name '_diffrn.ambient_temp' _item.category_id diffrn _item.mandatory_code no _item_aliases.alias_name '_diffrn_ambient_temperature' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_diffrn.ambient_temp_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code kelvins save_ save__diffrn.ambient_temp_details _item_description.description ; A description of special aspects of temperature control during data collection. ; _item.name '_diffrn.ambient_temp_details' _item.category_id diffrn _item.mandatory_code no _item_type.code text save_ save__diffrn.ambient_temp_esd _item_description.description ; The estimated standard deviation of _diffrn.ambient_temp. ; _item.name '_diffrn.ambient_temp_esd' _item.category_id diffrn _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_diffrn.ambient_temp' _item_related.function_code associated_value _item_type.code float _item_units.code kelvins save_ save__diffrn.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; _item.name '_diffrn.crystal_id' _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_crystal_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__diffrn.crystal_support _item_description.description ; The physical device used to support the crystal during data collection. ; _item.name '_diffrn.crystal_support' _item.category_id diffrn _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'glass capillary' 'quartz capillary' 'fiber' 'metal loop' save_ save__diffrn.crystal_treatment _item_description.description ; Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. ; _item.name '_diffrn.crystal_treatment' _item.category_id diffrn _item.mandatory_code no _item_aliases.alias_name '_diffrn_crystal_treatment' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'equilibrated in hutch for 24 hours' 'flash frozen in liquid nitrogen' 'slow cooled with direct air stream' save_ save__diffrn.details _item_description.description ; Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on. ; _item.name '_diffrn.details' _item.category_id diffrn _item.mandatory_code no _item_aliases.alias_name '_diffrn_special_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__diffrn.id _item_description.description ; This data item uniquely identifies a set of diffraction data. ; loop_ _item.name _item.category_id _item.mandatory_code '_diffrn.id' diffrn yes '_diffrn_detector.diffrn_id' diffrn_detector yes '_diffrn_measurement.diffrn_id' diffrn_measurement yes '_diffrn_orient_matrix.diffrn_id' diffrn_orient_matrix yes '_diffrn_orient_refln.diffrn_id' diffrn_orient_refln yes '_diffrn_radiation.diffrn_id' diffrn_radiation yes '_diffrn_refln.diffrn_id' diffrn_refln yes '_diffrn_reflns.diffrn_id' diffrn_reflns yes '_diffrn_source.diffrn_id' diffrn_source yes '_diffrn_standard_refln.diffrn_id' diffrn_standard_refln yes '_diffrn_standards.diffrn_id' diffrn_standards yes loop_ _item_linked.child_name _item_linked.parent_name '_diffrn_detector.diffrn_id' '_diffrn.id' '_diffrn_measurement.diffrn_id' '_diffrn.id' '_diffrn_orient_matrix.diffrn_id' '_diffrn.id' '_diffrn_orient_refln.diffrn_id' '_diffrn.id' '_diffrn_radiation.diffrn_id' '_diffrn.id' '_diffrn_refln.diffrn_id' '_diffrn.id' '_diffrn_reflns.diffrn_id' '_diffrn.id' '_diffrn_source.diffrn_id' '_diffrn.id' '_diffrn_standard_refln.diffrn_id' '_diffrn.id' '_diffrn_standards.diffrn_id' '_diffrn.id' _item_type.code code save_ ####################### ## DIFFRN_ATTENUATOR ## ####################### save_DIFFRN_ATTENUATOR _category.description ; Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. ; _category.id diffrn_attenuator _category.mandatory_code no _category_key.name '_diffrn_attenuator.code' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _diffrn_attenuator.code 1 _diffrn_attenuator.scale 16.976 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_attenuator.code _item_description.description ; A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln.attenuator_code which is stored with the diffraction data. See _diffrn_attenuator.scale. ; loop_ _item.name _item.category_id _item.mandatory_code '_diffrn_attenuator.code' diffrn_attenuator yes _item_aliases.alias_name '_diffrn_attenuator_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_diffrn_refln.attenuator_code' '_diffrn_attenuator.code' _item_type.code code save_ save__diffrn_attenuator.scale _item_description.description ; The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator_code. This scale must be multiplied by the measured intensity to convert it to the same scale as unattenuated intensities. ; _item.name '_diffrn_attenuator.scale' _item.category_id diffrn_attenuator _item.mandatory_code no _item_aliases.alias_name '_diffrn_attenuator_scale' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ ##################### ## DIFFRN_DETECTOR ## ##################### save_DIFFRN_DETECTOR _category.description ; Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. ; _category.id diffrn_detector _category.mandatory_code no _category_key.name '_diffrn_detector.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _diffrn_detector.diffrn_id 'd1' _diffrn_detector.detector 'multiwire' _diffrn_detector.type 'Siemens' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_detector.details _item_description.description ; A description of special aspects of the radiation detector. ; _item.name '_diffrn_detector.details' _item.category_id diffrn_detector _item.mandatory_code no _item_aliases.alias_name '_diffrn_detector_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Need new example here. ; save_ save__diffrn_detector.detector _item_description.description ; The general class of the radiation detector. ; _item.name '_diffrn_detector.detector' _item.category_id diffrn_detector _item.mandatory_code no loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version '_diffrn_radiation_detector' cifdic.c91 1.0 '_diffrn_detector' cif_core.dic 2.0 _item_type.code text loop_ _item_examples.case 'photographic film' 'scintillation counter' 'CCD plate' 'BF~3~ counter' save_ save__diffrn_detector.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_detector.diffrn_id' _item.mandatory_code yes save_ save__diffrn_detector.dtime _item_description.description ; The deadtime in microseconds of the detectors used to measure the diffraction intensities. ; _item.name '_diffrn_detector.dtime' _item.category_id diffrn_detector _item.mandatory_code no loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version '_diffrn_radiation_detector_dtime' cifdic.c91 1.0 '_diffrn_detector_dtime' cif_core.dic 2.0 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code microseconds save_ save__diffrn_detector.type _item_description.description ; The make, model or name of the detector device used. ; _item.name '_diffrn_detector.type' _item.category_id diffrn_detector _item.mandatory_code no _item_aliases.alias_name '_diffrn_detector_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ ######################## ## DIFFRN_MEASUREMENT ## ######################## save_DIFFRN_MEASUREMENT _category.description ; Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. ; _category.id diffrn_measurement _category.mandatory_code no _category_key.name '_diffrn_measurement.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _diffrn_measurement.diffrn_id 'd1' _diffrn_measurement.device '3-circle camera' _diffrn_measurement.device_type 'Supper model x' _diffrn_measurement.device_details 'none' _diffrn_measurement.method 'omega scan' _diffrn_measurement.details ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _diffrn_measurement.diffrn_id 's1' _diffrn_measurement.device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement.method \q/2\q ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_measurement.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_measurement.diffrn_id' _item.mandatory_code yes save_ save__diffrn_measurement.details _item_description.description ; A description of special aspects of the intensity measurement. ; _item.name '_diffrn_measurement.details' _item.category_id diffrn_measurement _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; save_ save__diffrn_measurement.device _item_description.description ; The general class of goniometer or device used to support and orient the specimen. ; _item.name '_diffrn_measurement.device' _item.category_id diffrn_measurement _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_device' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case '3-circle camera' '4-circle camera' 'kappa-geometry camera' 'oscillation camera' 'precession camera' save_ save__diffrn_measurement.device_details _item_description.description ; A description of special aspects of the device used to measure the diffraction intensities. ; _item.name '_diffrn_measurement.device_details' _item.category_id diffrn_measurement _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_device_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Need new example here. ; save_ save__diffrn_measurement.device_type _item_description.description ; The make, model or name of the measurement device (goniometer) used. ; _item.name '_diffrn_measurement.device_type' _item.category_id diffrn_measurement _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_device_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'Supper model q' 'Huber model r' 'Enraf-Nonius model s' 'homemade' save_ save__diffrn_measurement.method _item_description.description ; Method used to measure intensities. ; _item.name '_diffrn_measurement.method' _item.category_id diffrn_measurement _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_method' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'profile data from theta/2theta scans' save_ save__diffrn_measurement.specimen_support _item_description.description ; The physical device used to support the crystal during data collection. ; _item.name '_diffrn_measurement.specimen_support' _item.category_id diffrn_measurement _item.mandatory_code no _item_aliases.alias_name '_diffrn_measurement_specimen_support' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'glass capillary' 'quartz capillary' 'fiber' 'metal loop' save_ ########################## ## DIFFRN_ORIENT_MATRIX ## ########################## save_DIFFRN_ORIENT_MATRIX _category.description ; Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in data measurement. ; _category.id diffrn_orient_matrix _category.mandatory_code no _category_key.name '_diffrn_orient_matrix.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2 (THF)4 ; ; _diffrn_orient_matrix.diffrn_id set1 _diffrn_orient_matrix.type ; reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles ; _diffrn_orient_matrix.UB[1][1] -0.071479 _diffrn_orient_matrix.UB[1][2] 0.020208 _diffrn_orient_matrix.UB[1][3] 0.039076 _diffrn_orient_matrix.UB[2][1] 0.035372 _diffrn_orient_matrix.UB[2][2] 0.056209 _diffrn_orient_matrix.UB[2][3] 0.078324 _diffrn_orient_matrix.UB[3][1] -0.007470 _diffrn_orient_matrix.UB[3][2] 0.067854 _diffrn_orient_matrix.UB[3][3] -0.017832 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_orient_matrix.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_orient_matrix.diffrn_id' _item.mandatory_code yes save_ save__diffrn_orient_matrix.type _item_description.description ; A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes. ; _item.name '_diffrn_orient_matrix.type' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__diffrn_orient_matrix.UB[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[1][1]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_11' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float save_ save__diffrn_orient_matrix.UB[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[1][2]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_12' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[1][3]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_13' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[2][1]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_21' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[2][2]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_22' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[2][3]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_23' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[3][1]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_31' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[3][2]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_32' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_orient_matrix.UB[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; _item.name '_diffrn_orient_matrix.UB[3][3]' _item.category_id diffrn_orient_matrix _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_matrix_UB_33' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ ######################### ## DIFFRN_ORIENT_REFLN ## ######################### save_DIFFRN_ORIENT_REFLN _category.description ; Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in measurement of diffraction intensities. ; _category.id diffrn_orient_refln _category.mandatory_code no loop_ _category_key.name '_diffrn_orient_refln.diffrn_id' '_diffrn_orient_refln.index_h' '_diffrn_orient_refln.index_k' '_diffrn_orient_refln.index_l' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2 (THF)4 ; ; loop_ _diffrn_orient_refln.diffrn_id myset1 _diffrn_orient_refln.index_h 2 _diffrn_orient_refln.index_k 0 _diffrn_orient_refln.index_l 2 _diffrn_orient_refln.angle_chi -28.45 _diffrn_orient_refln.angle_kappa -11.32 _diffrn_orient_refln.angle_omega 5.33 _diffrn_orient_refln.angle_phi 101.78 _diffrn_orient_refln.angle_psi 0.00 _diffrn_orient_refln.angle_theta 10.66 set1 2 0 2 -28.45 -11.32 5.33 101.78 0.00 10.66 # ... data abbreviated ... ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_orient_refln.angle_chi _item_description.description ; Diffractometer angle chi in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix.UB and the Miller indices in the DIFFRN_ORIENT_RELFN category. ; _item.name '_diffrn_orient_refln.angle_chi' _item.category_id diffrn_orient_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_refln_angle_chi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.angle_kappa' '_diffrn_orient_refln.angle_omega' '_diffrn_orient_refln.angle_phi' '_diffrn_orient_refln.angle_psi' '_diffrn_orient_refln.angle_theta' _item_type.code float _item_units.code degrees save_ save__diffrn_orient_refln.angle_kappa _item_description.description ; Diffractometer angle kappa in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix.UB and the Miller indices in the DIFFRN_ORIENT_RELFN category. ; _item.name '_diffrn_orient_refln.angle_kappa' _item.category_id diffrn_orient_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_refln_angle_kappa' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.angle_chi' '_diffrn_orient_refln.angle_omega' '_diffrn_orient_refln.angle_phi' '_diffrn_orient_refln.angle_psi' '_diffrn_orient_refln.angle_theta' _item_type.code float _item_units.code degrees save_ save__diffrn_orient_refln.angle_omega _item_description.description ; Diffractometer angle omega in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix.UB and the Miller indices in the DIFFRN_ORIENT_RELFN category. ; _item.name '_diffrn_orient_refln.angle_omega' _item.category_id diffrn_orient_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_refln_angle_omega' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.angle_chi' '_diffrn_orient_refln.angle_kappa' '_diffrn_orient_refln.angle_phi' '_diffrn_orient_refln.angle_psi' '_diffrn_orient_refln.angle_theta' _item_type.code float _item_units.code degrees save_ save__diffrn_orient_refln.angle_phi _item_description.description ; Diffractometer angle phi in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix.UB and the Miller indices in the DIFFRN_ORIENT_RELFN category. ; _item.name '_diffrn_orient_refln.angle_phi' _item.category_id diffrn_orient_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_refln_angle_phi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.angle_chi' '_diffrn_orient_refln.angle_kappa' '_diffrn_orient_refln.angle_omega' '_diffrn_orient_refln.angle_psi' '_diffrn_orient_refln.angle_theta' _item_type.code float _item_units.code degrees save_ save__diffrn_orient_refln.angle_psi _item_description.description ; Diffractometer angle psi in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix.UB and the Miller indices in the DIFFRN_ORIENT_RELFN category. ; _item.name '_diffrn_orient_refln.angle_psi' _item.category_id diffrn_orient_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_refln_angle_psi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.angle_chi' '_diffrn_orient_refln.angle_kappa' '_diffrn_orient_refln.angle_omega' '_diffrn_orient_refln.angle_phi' '_diffrn_orient_refln.angle_theta' _item_type.code float _item_units.code degrees save_ save__diffrn_orient_refln.angle_theta _item_description.description ; Diffractometer angle theta in degrees of a reflection used to define the orientation matrix. See _diffrn_orient_matrix.UB and the Miller indices in the DIFFRN_ORIENT_RELFN category. ; _item.name '_diffrn_orient_refln.angle_theta' _item.category_id diffrn_orient_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_orient_refln_angle_theta' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.angle_chi' '_diffrn_orient_refln.angle_kappa' '_diffrn_orient_refln.angle_omega' '_diffrn_orient_refln.angle_phi' '_diffrn_orient_refln.angle_psi' _item_type.code float _item_units.code degrees save_ save__diffrn_orient_refln.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_orient_refln.diffrn_id' _item.mandatory_code yes save_ save__diffrn_orient_refln.index_h _item_description.description ; Miller index h of a reflection used to define the orientation matrix. ; _item.name '_diffrn_orient_refln.index_h' _item.category_id diffrn_orient_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_orient_refln_index_h' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.index_k' '_diffrn_orient_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_orient_refln.index_k _item_description.description ; Miller index k of a reflection used to define the orientation matrix. ; _item.name '_diffrn_orient_refln.index_k' _item.category_id diffrn_orient_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_orient_refln_index_k' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.index_h' '_diffrn_orient_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_orient_refln.index_l _item_description.description ; Miller index l of a reflection used to define the orientation matrix. ; _item.name '_diffrn_orient_refln.index_l' _item.category_id diffrn_orient_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_orient_refln_index_l' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_orient_refln.index_h' '_diffrn_orient_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ ###################### ## DIFFRN_RADIATION ## ###################### save_DIFFRN_RADIATION _category.description ; Data items in the DIFFRN_RADIATION category describe the radiation used in measuring diffraction intensities, its collimation and monochromatisation before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. ; _category.id diffrn_radiation _category.mandatory_code no _category_key.name '_diffrn_radiation.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _diffrn_radiation.diffrn_id 'set1' _diffrn_radiation.collimation '0.3 mm double pinhole' _diffrn_radiation.monochromator 'graphite' _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.wavelength_id 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _diffrn_radiation.wavelength_id 1 _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.monochromator 'graphite' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_radiation.collimation _item_description.description ; The collimation or focusing applied to the radiation. ; _item.name '_diffrn_radiation.collimation' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_collimation' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case '0.3 mm double-pinhole' '0.5 mm' 'focusing mirrors' save_ save__diffrn_radiation.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_radiation.diffrn_id' _item.mandatory_code yes save_ save__diffrn_radiation.filter_edge _item_description.description ; Absorption edge in angstroms of the radiation filter used. ; _item.name '_diffrn_radiation.filter_edge' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_filter_edge' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__diffrn_radiation.inhomogeneity _item_description.description ; Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane. ; _item.name '_diffrn_radiation.inhomogeneity' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_inhomogeneity' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code millimetres save_ save__diffrn_radiation.monochromator _item_description.description ; The method used to obtain monochromatic radiation. If a mono- chromator crystal is used the material and the indices of the Bragg reflection are specified. ; _item.name '_diffrn_radiation.monochromator' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_monochromator' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite' save_ save__diffrn_radiation.polarisn_norm _item_description.description ; The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarisation and the diffraction plane. See _diffrn_radiation_polarisn_ratio. ; _item.name '_diffrn_radiation.polarisn_norm' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_polarisn_norm' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__diffrn_radiation.polarisn_ratio _item_description.description ; Polarisation ratio of the diffraction beam incident on the crystal. It is the ratio of the perpendicularly polarised to the parallel polarised component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; _item.name '_diffrn_radiation.polarisn_ratio' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_polarisn_ratio' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__diffrn_radiation.probe _item_description.description ; Name of the type of radiation used. It is strongly encouraged that this field be specified so that the probe radiation can be simply determined. ; _item.name '_diffrn_radiation.probe' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_probe' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_enumeration.value 'x-ray' 'neutron' 'electron' 'gamma' save_ save__diffrn_radiation.type _item_description.description ; The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation. ; _item.name '_diffrn_radiation.type' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'CuK\a' 'Cu K\a~1~' 'Cu K-L~2,3~' 'white-beam' save_ save__diffrn_radiation.xray_symbol _item_description.description ; The IUPAC symbol for the X-ray wavelength for probe radiation. ; _item.name '_diffrn_radiation.xray_symbol' _item.category_id diffrn_radiation _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_xray_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_enumeration.value _item_enumeration.detail 'K-L~3~' 'K\a~1~ in older Siegbahn notation' 'K-L~2~' 'K\a~2~ in older Siegbahn notation' 'K-M~3~' 'K\b~1~ in older Siegbahn notation' 'K-L~2,3~' 'use where K-L~3~ and K-L~2~ are not resolved' save_ save__diffrn_radiation.wavelength_id _item_description.description ; This data item is a pointer to _diffrn_radiation_wavelength.id in the DIFFRN_RADIATION_WAVELENGTH category. ; _item.name '_diffrn_radiation.wavelength_id' _item.mandatory_code yes save_ ################################# ## DIFFRN_RADIATION_WAVELENGTH ## ################################# save_DIFFRN_RADIATION_WAVELENGTH _category.description ; Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of radiation used in measuring diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam. ; _category.id diffrn_radiation_wavelength _category.mandatory_code no loop_ _category_key.name '_diffrn_radiation_wavelength.id' '_diffrn_radiation_wavelength.wavelength' '_diffrn_radiation_wavelength.wt' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_radiation_wavelength.id _item_description.description ; The code identifying each value of _diffrn_radiation_wavelength. Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The _diffrn_refln.wavelength_id codes must match one of the codes defined in this category. ; loop_ _item.name _item.category_id _item.mandatory_code '_diffrn_radiation_wavelength.id' diffrn_radiation_wavelength yes '_diffrn_radiation.wavelength_id' diffrn_radiation yes '_diffrn_refln.wavelength_id' diffrn_refln yes '_refln.wavelength_id' refln yes _item_aliases.alias_name '_diffrn_radiation_wavelength_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_diffrn_radiation.wavelength_id' '_diffrn_radiation_wavelength.id' '_diffrn_refln.wavelength_id' '_diffrn_radiation_wavelength.id' '_refln.wavelength_id' '_diffrn_radiation_wavelength.id' _item_type.code code loop_ _item_examples.case 'x1' 'x2' 'neut' save_ save__diffrn_radiation_wavelength.wavelength _item_description.description ; The radiation wavelength in angstroms. ; _item.name '_diffrn_radiation_wavelength.wavelength' _item.category_id diffrn_radiation_wavelength _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_wavelength' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__diffrn_radiation_wavelength.wt _item_description.description ; The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength.id in the list of wavelengths. ; _item.name '_diffrn_radiation_wavelength.wt' _item.category_id diffrn_radiation_wavelength _item.mandatory_code no _item_aliases.alias_name '_diffrn_radiation_wavelength_wt' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1.0 loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_type.code float save_ ################## ## DIFFRN_REFLN ## ################## save_DIFFRN_REFLN _category.description ; Data items in the DIFFRN_REFLN category record details about the intensities measured in the diffraction data set identified by _diffrn_refln.diffrn_id. The DIFFRN_REFLN data items refer to individual intensity measurements, and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by _diffrn_reflns.diffrn_id. ; _category.id diffrn_refln _category.mandatory_code no loop_ _category_key.name '_diffrn_refln.diffrn_id' '_diffrn_refln.id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2 (THF)4 for data set 'set1' reflection 1102 ; ; _diffrn_refln.diffrn_id set1 _diffrn_refln.id 1102 _diffrn_refln.wavelength_id Cu1fixed _diffrn_refln.angle_chi 32.21 _diffrn_refln.angle_kappa 20.12 _diffrn_refln.angle_omega 11.54 _diffrn_refln.angle_phi 176.02 _diffrn_refln.angle_psi 0.00 _diffrn_refln.angle_theta 23.08 _diffrn_refln.attenuator_code 'Ni.005' _diffrn_refln.counts_bg_1 22 _diffrn_refln.counts_bg_2 25 _diffrn_refln.counts_net 3450 _diffrn_refln.counts_peak 321 _diffrn_refln.counts_total 3499 _diffrn_refln.detect_slit_horiz 0.04 _diffrn_refln.detect_slit_vert 0.02 _diffrn_refln.elapsed_time 1.00 _diffrn_refln.index_h 4 _diffrn_refln.index_k 0 _diffrn_refln.index_l 2 _diffrn_refln.intensity_net 202.56 _diffrn_refln.intensity_sigma 2.18 _diffrn_refln.scale_group_code A24 _diffrn_refln.scan_mode om _diffrn_refln.scan_mode_backgd mo _diffrn_refln.scan_rate 1.2 _diffrn_refln.scan_time_backgd 900.00 _diffrn_refln.scan_width 1.0 _diffrn_refln.sint_over_lambda 0.25426 _diffrn_refln.standard_code 1 _diffrn_refln.wavelength 1.54184 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_refln.angle_chi _item_description.description ; The diffractometer angle chi in degrees of a reflection. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _item.name '_diffrn_refln.angle_chi' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_angle_chi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.angle_kappa _item_description.description ; The diffractometer angle kappa in degrees of a reflection. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _item.name '_diffrn_refln.angle_kappa' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_angle_kappa' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.angle_omega _item_description.description ; The diffractometer angle omega in degrees of a reflection. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _item.name '_diffrn_refln.angle_omega' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_angle_omega' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.angle_phi _item_description.description ; The diffractometer angle phi in degrees of a reflection. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _item.name '_diffrn_refln.angle_phi' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_angle_phi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.angle_psi _item_description.description ; The diffractometer angle psi in degrees of a reflection. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _item.name '_diffrn_refln.angle_psi' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_angle_psi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.angle_theta _item_description.description ; The diffractometer angle theta in degrees of a reflection. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; _item.name '_diffrn_refln.angle_theta' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_angle_theta' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.attenuator_code _item_description.description ; The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator.code values. ; _item.name '_diffrn_refln.attenuator_code' _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_attenuator_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__diffrn_refln.counts_bg_1 _item_description.description ; The diffractometer counts for the measurement of the background before the peak. ; _item.name '_diffrn_refln.counts_bg_1' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_counts_bg_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_refln.counts_bg_2 _item_description.description ; The diffractometer counts for the measurement of the background background after the peak. ; _item.name '_diffrn_refln.counts_bg_2' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_counts_bg_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_refln.counts_net _item_description.description ; The diffractometer counts for the measurement of net counts after background removal. ; _item.name '_diffrn_refln.counts_net' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_counts_net' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_refln.counts_peak _item_description.description ; The diffractometer counts for the measurement of counts for the peak scan or position. ; _item.name '_diffrn_refln.counts_peak' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_counts_peak' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_refln.counts_total _item_description.description ; The diffractometer counts for the measurement of total counts (background plus peak). ; _item.name '_diffrn_refln.counts_total' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_counts_total' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_refln.detect_slit_horiz _item_description.description ; Total slit aperture in degrees in the diffraction plane. ; _item.name '_diffrn_refln.detect_slit_horiz' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_detect_slit_horiz' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.detect_slit_vert _item_description.description ; Total slit aperture in degrees perpendicular to the diffraction plane. ; _item.name '_diffrn_refln.detect_slit_vert' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_detect_slit_vert' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_refln.diffrn_id' _item.mandatory_code yes save_ save__diffrn_refln.elapsed_time _item_description.description ; Elapsed time in minutes from the start of diffraction measurement to the measurement of this intensity. ; _item.name '_diffrn_refln.elapsed_time' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_elapsed_time' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code minutes save_ save__diffrn_refln.id _item_description.description ; The value of diffrn_refln.id must uniquely identify the reflection in the data set identified by the item _diffrn_refln.diffrn_id. Note that this item need not be a number; it can be any unique identifier. ; _item.name '_diffrn_refln.id' _item.category_id diffrn_refln _item.mandatory_code yes _item_type.code code save_ save__diffrn_refln.index_h _item_description.description ; Miller index h of a diffraction reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix. ; _item.name '_diffrn_refln.index_h' _item.category_id diffrn_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_index_h' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_refln.index_h' '_diffrn_refln.index_k' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_refln.index_k _item_description.description ; Miller index k of a diffraction reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix. ; _item.name '_diffrn_refln.index_k' _item.category_id diffrn_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_index_k' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_refln.index_h' '_diffrn_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_refln.index_l _item_description.description ; Miller index l of a diffraction reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are described in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix. ; _item.name '_diffrn_refln.index_l' _item.category_id diffrn_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_index_l' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_refln.index_h' '_diffrn_refln.index_k' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_refln.intensity_net _item_description.description ; Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _item.name '_diffrn_refln.intensity_net' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_intensity_net' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code float save_ save__diffrn_refln.intensity_sigma _item_description.description ; Standard uncertainty (e.s.d.) of the intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; _item.name '_diffrn_refln.intensity_sigma' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_intensity_sigma' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code float save_ save__diffrn_refln.scale_group_code _item_description.description ; The code identifying the scale applying to this reflection. This data item is a pointer to _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP category. ; _item.name '_diffrn_refln.scale_group_code' _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_scale_group_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__diffrn_refln.scan_mode _item_description.description ; The code identifying the mode of scanning with a diffractometer. See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. ; _item.name '_diffrn_refln.scan_mode' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_scan_mode' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail om 'omega scan' ot 'omega/2theta scan' q 'Q-scans (arbitrary reciprocal directions)' save_ save__diffrn_refln.scan_mode_backgd _item_description.description ; The code identifying the mode of scanning a reflection to measure the background intensity. ; _item.name '_diffrn_refln.scan_mode_backgd' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_scan_mode_backgd' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail st 'stationary counter background' mo 'moving counter background' save_ save__diffrn_refln.scan_rate _item_description.description ; The rate of scanning a reflection to measure the intensity in degrees per minute. ; _item.name '_diffrn_refln.scan_rate' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_scan_rate' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees_per_minute save_ save__diffrn_refln.scan_time_backgd _item_description.description ; The time spent measuring each background in seconds. ; _item.name '_diffrn_refln.scan_time_backgd' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_scan_time_backgd' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code seconds save_ save__diffrn_refln.scan_width _item_description.description ; The scan width in degrees of the scan mode defined by the code _diffrn_refln.scan_mode. ; _item.name '_diffrn_refln.scan_width' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_scan_width' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__diffrn_refln.sint_over_lambda _item_description.description ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; _item.name '_diffrn_refln.sint_over_lambda' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_sint/lambda' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code reciprocal_angstroms save_ save__diffrn_refln.standard_code _item_description.description ; The code identifying that this reflection was measured as a standard intensity. This data item is a pointer to _diffrn_standard_refln.code in the DIFFRN_STANDARD_REFLN category. ; _item.name '_diffrn_refln.standard_code' _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_standard_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__diffrn_refln.wavelength _item_description.description ; The mean wavelength in angstroms of radiation used to measure the intensity of this reflection. This is an important parameter for data collected using energy dispersive detectors or the Laue method. ; _item.name '_diffrn_refln.wavelength' _item.category_id diffrn_refln _item.mandatory_code no _item_aliases.alias_name '_diffrn_refln_wavelength' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__diffrn_refln.wavelength_id _item_description.description ; This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category. ; _item.name '_diffrn_refln.wavelength_id' _item.mandatory_code yes _item_aliases.alias_name '_diffrn_refln_wavelength_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ ################### ## DIFFRN_REFLNS ## ################### save_DIFFRN_REFLNS _category.description ; Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements, and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set. ; _category.id diffrn_reflns _category.mandatory_code no _category_key.name '_diffrn_reflns.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' # loop_ # _category_examples.detail # _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_reflns.av_R_equivalents _item_description.description ; The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average difference between av(I) and the individual symmetry-equivalent intensities. ; _item.name '_diffrn_reflns.av_R_equivalents' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_av_R_equivalents' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__diffrn_reflns.av_sigmaI_over_netI _item_description.description ; Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections. ; _item.name '_diffrn_reflns.av_sigmaI_over_netI' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_av_sigmaI/netI' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__diffrn_reflns.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_reflns.diffrn_id' _item.mandatory_code yes save_ save__diffrn_reflns.limit_h_max _item_description.description ; The maximum value of the diffraction reflection data specified by _diffrn_refln.index_h. ; _item.name '_diffrn_reflns.limit_h_max' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_limit_h_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__diffrn_reflns.limit_h_min _item_description.description ; The minimum value of the diffraction reflection data specified by _diffrn_refln.index_h. ; _item.name '_diffrn_reflns.limit_h_min' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_limit_h_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__diffrn_reflns.limit_k_max _item_description.description ; The maximum value of the diffraction reflection data specified by _diffrn_refln.index_k. ; _item.name '_diffrn_reflns.limit_k_max' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_limit_k_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__diffrn_reflns.limit_k_min _item_description.description ; The minimum value of the diffraction reflection data specified by _diffrn_refln.index_k. ; _item.name '_diffrn_reflns.limit_k_min' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_limit_k_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__diffrn_reflns.limit_l_max _item_description.description ; The maximum value of the diffraction reflection data specified by _diffrn_refln.index_l. ; _item.name '_diffrn_reflns.limit_l_max' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_limit_l_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__diffrn_reflns.limit_l_min _item_description.description ; The minimum value of the diffraction reflection data specified by _diffrn_refln.index_l. ; _item.name '_diffrn_reflns.limit_l_min' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_limit_l_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code int save_ save__diffrn_reflns.number _item_description.description ; The total number of measured intensities, excluding reflections that are classified as systematically absent. ; _item.name '_diffrn_reflns.number' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_reflns.reduction_process _item_description.description ; A description of the process used to reduce the intensity data into structure-factor magnitudes. ; _item.name '_diffrn_reflns.reduction_process' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_reduction_process' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'data averaged using Fisher test' save_ save__diffrn_reflns.theta_max _item_description.description ; Maximum theta angle in degrees for the measured diffraction intensities. ; _item.name '_diffrn_reflns.theta_max' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_theta_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__diffrn_reflns.theta_min _item_description.description ; Minimum theta angle in degrees for the measured diffraction intensities. ; _item.name '_diffrn_reflns.theta_min' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_theta_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 _item_type.code float _item_units.code degrees save_ save__diffrn_reflns.transf_matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[1][1]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_11' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[1][2]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_12' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[1][3]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_13' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[2][1]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_21' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[2][2]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_22' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[2][3]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_23' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[3][1]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_31' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[3][2]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_32' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ save__diffrn_reflns.transf_matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; _item.name '_diffrn_reflns.transf_matrix[3][3]' _item.category_id diffrn_reflns _item.mandatory_code no _item_aliases.alias_name '_diffrn_reflns_transf_matrix_33' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_sub_category.id matrix _item_type.code float save_ ######################## ## DIFFRN_SCALE_GROUP ## ######################## save_DIFFRN_SCALE_GROUP _category.description ; Data items in the DIFFRN_SCALE_GROUP category record details about the reflections used to scale the diffraction intensities. Scaling groups might, for instance, correspond to each film in a multi-film data set, or each crystal in a multi-crystal data set. ; _category.id diffrn_scale_group _category.mandatory_code no _category_key.name '_diffrn_scale_group.code' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2 (THF)4 ; ; _diffrn_scale_group.code A24 _diffrn_scale_group.I_net 1.021 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_scale_group.code _item_description.description ; The value of diffrn_scale_group.code must uniquely identify a record in the DIFFRN_SCALE_GROUP list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_diffrn_scale_group.code' diffrn_scale_group yes '_diffrn_refln.scale_group_code' diffrn_refln yes _item_aliases.alias_name '_diffrn_scale_group_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_diffrn_refln.scale_group_code' '_diffrn_scale_group.code' _item_type.code code loop_ _item_examples.case '1' '2' 'c1' 'c2' save_ save__diffrn_scale_group.I_net _item_description.description ; The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the DIFFRN_REFLN or REFLN list on a common scale. ; _item.name '_diffrn_scale_group.I_net' _item.category_id diffrn_scale_group _item.mandatory_code no _item_aliases.alias_name '_diffrn_scale_group_I_net' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ ################### ## DIFFRN_SOURCE ## ################### save_DIFFRN_SOURCE _category.description ; Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment. ; _category.id diffrn_source _category.mandatory_code no _category_key.name '_diffrn_source.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _diffrn_source.diffrn_id 's1' _diffrn_source.source 'rotating anode' _diffrn_source.type 'Rigaku RU-200' _diffrn_source.power '50 kw, 180 mA' _diffrn_source.target '8mm x 0.4 mm broad-focus' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_source.current _item_description.description ; The current in milliamperes at which the radiation source was operated. ; _item.name '_diffrn_source.current' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_current' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code milliamperes save_ save__diffrn_source.details _item_description.description ; A description of special aspects of the radiation source used. ; _item.name '_diffrn_source.details' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__diffrn_source.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_source.diffrn_id' _item.mandatory_code yes save_ save__diffrn_source.power _item_description.description ; The power in kilowatts at which the radiation source was operated. ; _item.name '_diffrn_source.power' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_power' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code kilowatts save_ save__diffrn_source.size _item_description.description ; The dimensions of the source as viewed from the sample. ; _item.name '_diffrn_source.size' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_size' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case '8mm x 0.4 mm fine-focus' 'broad focus' save_ save__diffrn_source.source _item_description.description ; The general class of the radiation source. ; _item.name '_diffrn_source.source' _item.category_id diffrn_source _item.mandatory_code no loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version '_diffrn_radiation_source' cifdic.c91 1.0 '_diffrn_source' cif_core.dic 2.0 _item_type.code text loop_ _item_examples.case 'sealed X-ray tube' 'nuclear reactor' 'spallation source' 'electron microscope' 'rotating-anode X-ray tube' 'synchrotron' save_ save__diffrn_source.target _item_description.description ; The chemical element symbol for the X-ray target (usually the anode) used for generation of X-rays. This can be used also for spallation sources. ; _item.name '_diffrn_source.target' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_target' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code loop_ _item_enumeration.value H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr save_ save__diffrn_source.type _item_description.description ; The make, model or name of the source of radiation. ; _item.name '_diffrn_source.type' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'NSLS beamline X8C' 'Rigaku RU200' save_ save__diffrn_source.voltage _item_description.description ; The voltage in kilovolts at which the radiation source was operated. ; _item.name '_diffrn_source.voltage' _item.category_id diffrn_source _item.mandatory_code no _item_aliases.alias_name '_diffrn_source_voltage' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code kilovolts save_ ########################### ## DIFFRN_STANDARD_REFLN ## ########################### save_DIFFRN_STANDARD_REFLN _category.description ; Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. ; _category.id diffrn_standard_refln _category.mandatory_code no loop_ _category_key.name '_diffrn_standard_refln.diffrn_id' '_diffrn_standard_refln.code' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _diffrn_standard_refln.diffrn_id _diffrn_standard_refln.code _diffrn_standard_refln.index_h _diffrn_standard_refln.index_k _diffrn_standard_refln.index_l s1 1 3 2 4 s1 1 1 9 1 s1 1 3 0 10 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_standard_refln.code _item_description.description ; The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln.index_h, _diffrn_standard_refln.index_k and _diffrn_standard_refln.index_l. This is the same code as the _diffrn_refln.standard_code in the DIFFRN_REFLN list. ; loop_ _item.name _item.category_id _item.mandatory_code '_diffrn_standard_refln.code' diffrn_standard_refln yes '_diffrn_refln.standard_code' diffrn_refln yes _item_aliases.alias_name '_diffrn_standard_refln_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_diffrn_refln.standard_code' '_diffrn_standard_refln.code' _item_type.code code loop_ _item_examples.case '1' '2' 'c1' 'c2' save_ save__diffrn_standard_refln.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_standard_refln.diffrn_id' _item.mandatory_code yes save_ save__diffrn_standard_refln.index_h _item_description.description ; Miller index h of a standard reflection used in the diffraction measurement process. ; _item.name '_diffrn_standard_refln.index_h' _item.category_id diffrn_standard_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_standard_refln_index_h' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_standard_refln.index_k' '_diffrn_standard_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_standard_refln.index_k _item_description.description ; Miller index k of a standard reflections used in the diffraction measurement process. ; _item.name '_diffrn_standard_refln.index_k' _item.category_id diffrn_standard_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_standard_refln_index_k' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_standard_refln.index_h' '_diffrn_standard_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__diffrn_standard_refln.index_l _item_description.description ; Miller index l of a standard reflections used in the diffraction measurement process. ; _item.name '_diffrn_standard_refln.index_l' _item.category_id diffrn_standard_refln _item.mandatory_code yes _item_aliases.alias_name '_diffrn_standard_refln_index_l' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_diffrn_standard_refln.index_h' '_diffrn_standard_refln.index_k' _item_sub_category.id miller_index _item_type.code int save_ ###################### ## DIFFRN_STANDARDS ## ###################### save_DIFFRN_STANDARDS _category.description ; Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. ; _category.id diffrn_standards _category.mandatory_code no _category_key.name '_diffrn_standards.diffrn_id' loop_ _category_group.id 'inclusive_group' 'diffrn_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _diffrn_standards.diffrn_id 's1' _diffrn_standards.number 3 _diffrn_standards.interval_time 120 _diffrn_standards.decay_% 0 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__diffrn_standards.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_diffrn_standards.diffrn_id' _item.mandatory_code yes save_ save__diffrn_standards.decay_% _item_description.description ; The percentage decrease in the mean of the intensities for the set of standard reflections at the start of the measurement process and at the finish. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones. ; _item.name '_diffrn_standards.decay_%' _item.category_id diffrn_standards _item.mandatory_code no _item_aliases.alias_name '_diffrn_standards_decay_%' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__diffrn_standards.interval_count _item_description.description ; The number of reflection intensities between the measurement of standard reflection intensities. ; _item.name '_diffrn_standards.interval_count' _item.category_id diffrn_standards _item.mandatory_code no _item_aliases.alias_name '_diffrn_standards_interval_count' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_standards.interval_time _item_description.description ; The time in minutes between the measurement of standard reflection intensities. ; _item.name '_diffrn_standards.interval_time' _item.category_id diffrn_standards _item.mandatory_code no _item_aliases.alias_name '_diffrn_standards_interval_time' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code float _item_units.code minutes save_ save__diffrn_standards.number _item_description.description ; The number of unique standard reflections used in the diffraction measurements. ; _item.name '_diffrn_standards.number' _item.category_id diffrn_standards _item.mandatory_code no _item_aliases.alias_name '_diffrn_standards_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__diffrn_standards.scale_sigma _item_description.description ; The standard uncertainty (e.s.d.) of the individual mean standard scales applied to the intensity data. ; _item.name '_diffrn_standards.scale_sigma' _item.category_id diffrn_standards _item.mandatory_code no _item_aliases.alias_name '_diffrn_standards_scale_sigma' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ ############ ## ENTITY ## ############ save_ENTITY _category.description ; Data items in the ENTITY category record details (such as chemical composition, name, and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY sub-categories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications, and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented in the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation, and can most usefully be though of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit. ; _category.id entity _category.mandatory_code no _category_key.name '_entity.id' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity.id _entity.type _entity.formula_weight _entity.details 1 polymer 10916 ; The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer. ; 2 non-polymer 'need number here' '.' 3 water 18 '.' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity.details _item_description.description ; A description of special aspects of the entity. ; _item.name '_entity.details' _item.category_id entity _item.mandatory_code no _item_type.code text save_ save__entity.formula_weight _item_description.description ; Formula mass in daltons of the entity. ; _item.name '_entity.formula_weight' _item.category_id entity _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ save__entity.id _item_description.description ; The value of _entity.id must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_entity.id' entity yes '_atom_site.label_entity_id' atom_site no '_entity_keywords.entity_id' entity_keywords yes '_entity_link.entity_id_1' entity_link yes '_entity_link.entity_id_2' entity_link yes '_entity_name_com.entity_id' entity_name_com yes '_entity_name_sys.entity_id' entity_name_sys yes '_entity_poly.entity_id' entity_poly yes '_entity_poly_seq.entity_id' entity_poly_seq yes '_entity_src_gen.entity_id' entity_src_gen yes '_entity_src_nat.entity_id' entity_src_nat yes '_struct_asym.entity_id' struct_asym yes '_struct_ref.entity_id' struct_ref yes _item_type.code code loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.label_entity_id' '_entity.id' '_entity_keywords.entity_id' '_entity.id' '_entity_link.entity_id_1' '_entity.id' '_entity_link.entity_id_2' '_entity.id' '_entity_name_com.entity_id' '_entity.id' '_entity_name_sys.entity_id' '_entity.id' '_entity_poly.entity_id' '_entity.id' '_entity_poly_seq.entity_id' '_entity_poly.entity_id' '_entity_src_gen.entity_id' '_entity.id' '_entity_src_nat.entity_id' '_entity.id' '_struct_asym.entity_id' '_entity.id' '_struct_ref.entity_id' '_entity.id' save_ save__entity.src_method _item_description.description ; The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples, etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category. ; _item.name '_entity.src_method' _item.category_id entity _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail nat ; entity isolated from a natural source ; man ; entity isolated from a genetically manipulated source ; save_ save__entity.type _item_description.description ; Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category. ; _item.name '_entity.type' _item.category_id entity _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail polymer 'entity is a polymer' non-polymer 'entity is not a polymer' water 'water in the solvent model' save_ ##################### ## ENTITY_KEYWORDS ## ##################### save_ENTITY_KEYWORDS _category.description ; Data items in the ENTITY_KEYWORDS category specify keywords relevant to the molecular entities. Note that this list of keywords is separate from the list that is used to keyword the STRUCT_BIOL data items, and is intended to provide only the information that one would know about the molecular entity *if one did not know its structure*. Hence polypeptides are simply polypeptides, and not cytokines or beta-alpha-barrels, and polyribonucleic acids are simply poly-RNA, and not transfer- RNA. ; _category.id entity_keywords _category.mandatory_code no loop_ _category_key.name '_entity_keywords.entity_id' '_entity_keywords.text' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_keywords.entity_id _entity_keywords.text 1 'polypeptide' 2 'natural product' 2 'inhibitor' 2 'reduced peptide' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_keywords.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_keywords.entity_id' _item.mandatory_code yes save_ save__entity_keywords.text _item_description.description ; Keywords describing this entity. ; _item.name '_entity_keywords.text' _item.category_id entity_keywords _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'polypeptide' 'natural product' 'polysaccharide' save_ ################# ## ENTITY_LINK ## ################# save_ENTITY_LINK _category.description ; Data items in the ENTITY_LINK category give details about the linkages between entities. ; _category.id entity_link _category.mandatory_code no _category_key.name '_entity_link.link_id' loop_ _category_group.id 'inclusive_group' 'chem_link_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on ; ; Need example 1 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_link.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; _item.name '_entity_link.link_id' _item.mandatory_code yes save_ save__entity_link.details _item_description.description ; A description of special aspects of a linkage between chemical components in the structure. ; _item.name '_entity_link.details' _item.category_id entity_link _item.mandatory_code no _item_type.code text save_ save__entity_link.entity_id_1 _item_description.description ; The entity id of the first of the two entities joined by the linkage. This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_link.entity_id_1' _item.mandatory_code yes save_ save__entity_link.entity_id_2 _item_description.description ; The entity id of the second of the two entities joined by the linkage. This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_link.entity_id_2' _item.mandatory_code yes save_ save__entity_link.entity_seq_num_1 _item_description.description ; For a polymer entity, the sequence number in the first of the two entities containing the linkage. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; _item.name '_entity_link.entity_seq_num_1' _item.mandatory_code no save_ save__entity_link.entity_seq_num_2 _item_description.description ; For a polymer entity, the sequence number in the second of the two entities containing the linkage. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; _item.name '_entity_link.entity_seq_num_2' _item.mandatory_code no save_ ##################### ## ENTITY_NAME_COM ## ##################### save_ENTITY_NAME_COM _category.description ; Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some case, the entity name may not be the same as the name of the biological structure. For instance, hemoglobin alpha chain would be the entity common name, not hemoglobin. ; _category.id entity_name_com _category.mandatory_code no loop_ _category_key.name '_entity_name_com.entity_id' '_entity_name_com.name' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_name_com.entity_id _entity_name_com.name 1 'HIV-1 protease monomer' 1 'HIV-1 PR monomer' 2 'acetyl-pepstatin' 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine' 3 'water' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_name_com.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_name_com.entity_id' _item.mandatory_code yes save_ save__entity_name_com.name _item_description.description ; A common name for the entity. ; _item.name '_entity_name_com.name' _item.category_id entity_name_com _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'HIV protease monomer' 'hemoglobin alpha chain' '2-fluoro-1,4-dichloro benzene' save_ ##################### ## ENTITY_NAME_SYS ## ##################### save_ENTITY_NAME_SYS _category.description ; Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity, and tell which system was is the source of the systematic name. In some case, the entity name may not be the same as the name of the biological structure. For instance, hemoglobin alpha chain would be the entity common name, not hemoglobin. ; _category.id entity_name_sys _category.mandatory_code no loop_ _category_key.name '_entity_name_sys.entity_id' '_entity_name_sys.name' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_name_sys.entity_id _entity_name_sys.name 1 ECx.x.x.x 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta' 3 'H(2)0' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_name_sys.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_name_sys.entity_id' _item.mandatory_code yes save_ save__entity_name_sys.name _item_description.description ; The systematic name for the entity. ; _item.name '_entity_name_sys.name' _item.category_id entity_name_sys _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'x,x,pyranoside' 'EC 2.1.1.1' '2-fluoro-1,4-dichloro benzene' save_ save__entity_name_sys.system _item_description.description ; The system used to generate the systematic name of the entity. ; _item.name '_entity_name_sys.system' _item.category_id entity_name_sys _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'chemical abstracts conventions' 'enzyme convention' 'Sigma catalog' save_ ################# ## ENTITY_POLY ## ################# save_ENTITY_POLY _category.description ; Data items in the ENTITY_POLY category... ; _category.id entity_poly _category.mandatory_code no _category_key.name '_entity_poly.entity_id' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_chirality _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type_details 1 polypeptide(L) no no no . ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_poly.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_poly.entity_id' _item.mandatory_code yes save_ save__entity_poly.nstd_chirality _item_description.description ; A flag to indicate whether or not the polymer contains at least one monomer unit with chirality different from that specified in _entity_poly.type. ; _item.name '_entity_poly.nstd_chirality' _item.category_id entity_poly _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no ; polymer contains no monomers with different chirality ; n ; abbreviation for "no" ; yes ; polymer contains at least one monomer with different chirality ; y ; abbreviation for "yes" ; save_ save__entity_poly.nstd_linkage _item_description.description ; A flag to indicate whether or not the polymer contains at least one monomer-to-monomer linkage different from that implied by _entity_poly.type. ; _item.name '_entity_poly.nstd_linkage' _item.category_id entity_poly _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'polymer contains no different linkages' n 'abbreviation for "no"' yes ; polymer contains at least one different linkage ; y 'abbreviation for "yes"' save_ save__entity_poly.nstd_monomer _item_description.description ; A flag to indicate whether or not the polymer contains at least one monomer that is not considered standard. ; _item.name '_entity_poly.nstd_monomer' _item.category_id entity_poly _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'polymer contains no non-standard monomers' n 'abbreviation for "no"' yes ; polymer contains at least one non-standard monomer ; y 'abbreviation for "yes"' save_ save__entity_poly.number_of_monomers _item_description.description ; The number of monomers in the polymer. ; _item.name '_entity_poly.number_of_monomers' _item.category_id entity_poly _item.mandatory_code no _item_type.code int save_ save__entity_poly.type _item_description.description ; The type of the polymer. ; _item.name '_entity_poly.type' _item.category_id entity_poly _item.mandatory_code no _item_type.code ucode loop_ _item_enumeration.value 'polypeptide(D)' 'polypeptide(L)' 'polydeoxyribonucleotide' 'polyribonucleotide' 'polysaccharide(D)' 'polysaccharide(L)' 'other' save_ save__entity_poly.type_details _item_description.description ; A description of special aspects of the polymer type. ; _item.name '_entity_poly.type_details' _item.category_id entity_poly _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'monomer Ala 16 is a D-amino acid' ; the oligomer contains alternating RNA and DNA units ; save_ ##################### ## ENTITY_POLY_SEQ ## ##################### save_ENTITY_POLY_SEQ _category.description ; Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer id - the corresponding ATOM_SITE entries should reflect this heterogeneity. ; _category.id entity_poly_seq _category.mandatory_code no loop_ _category_key.name '_entity_poly_seq.entity_id' '_entity_poly_seq.num' '_entity_poly_seq.mon_id' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_poly_seq.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_poly_seq.entity_id' _item.mandatory_code yes save_ save__entity_poly_seq.hetero _item_description.description ; A flag to indicate whether or not this monomer in the polymer is heterogeneous in sequence. This would be a rare phenomenon. ; _item.name '_entity_poly_seq.hetero' _item.category_id entity_poly_seq _item.mandatory_code no _item_default.value no _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'sequence is not heterogeneous at this monomer' n 'abbreviation for "no"' yes 'sequence is heterogeneous at this monomer' y 'abbreviation for "yes"' save_ save__entity_poly_seq.mon_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_entity_poly_seq.mon_id' _item.mandatory_code yes save_ save__entity_poly_seq.num _item_description.description ; The value of _entity_poly_seq.num must uniquely and sequentially identify a record in the ENTITY_POLY_SEQ list. Note that this item must be a number, and that the sequence numbers must progress in increasing numerical order. ; loop_ _item.name _item.category_id _item.mandatory_code '_entity_poly_seq.num' entity_poly_seq yes '_atom_site.label_seq_id' atom_site no '_entity_link.entity_seq_num_1' entity_link no '_entity_link.entity_seq_num_2' entity_link no '_geom_angle.atom_site_label_seq_id_1' geom_angle no '_geom_angle.atom_site_label_seq_id_2' geom_angle no '_geom_angle.atom_site_label_seq_id_3' geom_angle no '_geom_bond.atom_site_label_seq_id_1' geom_bond no '_geom_bond.atom_site_label_seq_id_2' geom_bond no '_geom_contact.atom_site_label_seq_id_1' geom_contact no '_geom_contact.atom_site_label_seq_id_2' geom_contact no '_geom_hbond.atom_site_label_seq_id_A' geom_hbond no '_geom_hbond.atom_site_label_seq_id_D' geom_hbond no '_geom_hbond.atom_site_label_seq_id_H' geom_hbond no '_geom_torsion.atom_site_label_seq_id_1' geom_torsion no '_geom_torsion.atom_site_label_seq_id_2' geom_torsion no '_geom_torsion.atom_site_label_seq_id_3' geom_torsion no '_geom_torsion.atom_site_label_seq_id_4' geom_torsion no '_struct_conf.beg_label_seq_id' struct_conf yes '_struct_conf.end_label_seq_id' struct_conf yes '_struct_conn.ptnr1_label_seq_id' struct_conn yes '_struct_conn.ptnr2_label_seq_id' struct_conn yes '_struct_mon_nucl.label_seq_id' struct_mon_nucl yes '_struct_mon_prot.label_seq_id' struct_mon_prot yes '_struct_mon_prot_cis.label_seq_id' struct_mon_prot_cis yes '_struct_ncs_dom_lim.beg_label_seq_id' struct_ncs_dom_lim yes '_struct_ncs_dom_lim.end_label_seq_id' struct_ncs_dom_lim yes '_struct_ref_seq.seq_align_beg' struct_ref_seq yes '_struct_ref_seq.seq_align_end' struct_ref_seq yes '_struct_ref_seq_dif.seq_num' struct_ref_seq_dif yes '_struct_sheet_hbond.range_1_beg_label_seq_id' struct_sheet_hbond yes '_struct_sheet_hbond.range_1_end_label_seq_id' struct_sheet_hbond yes '_struct_sheet_hbond.range_2_beg_label_seq_id' struct_sheet_hbond yes '_struct_sheet_hbond.range_2_end_label_seq_id' struct_sheet_hbond yes '_struct_sheet_range.beg_label_seq_id' struct_sheet_range yes '_struct_sheet_range.end_label_seq_id' struct_sheet_range yes '_struct_site_gen.label_seq_id' struct_site_gen yes loop_ _item_linked.child_name _item_linked.parent_name '_atom_site.label_seq_id' '_entity_poly_seq.num' '_entity_link.entity_seq_num_1' '_entity_poly_seq.num' '_entity_link.entity_seq_num_2' '_entity_poly_seq.num' '_geom_angle.atom_site_label_seq_id_1' '_atom_site.label_seq_id' '_geom_angle.atom_site_label_seq_id_2' '_atom_site.label_seq_id' '_geom_angle.atom_site_label_seq_id_3' '_atom_site.label_seq_id' '_geom_bond.atom_site_label_seq_id_1' '_atom_site.label_seq_id' '_geom_bond.atom_site_label_seq_id_2' '_atom_site.label_seq_id' '_geom_contact.atom_site_label_seq_id_1' '_atom_site.label_seq_id' '_geom_contact.atom_site_label_seq_id_2' '_atom_site.label_seq_id' '_geom_hbond.atom_site_label_seq_id_A' '_atom_site.label_seq_id' '_geom_hbond.atom_site_label_seq_id_D' '_atom_site.label_seq_id' '_geom_hbond.atom_site_label_seq_id_H' '_atom_site.label_seq_id' '_geom_torsion.atom_site_label_seq_id_1' '_atom_site.label_seq_id' '_geom_torsion.atom_site_label_seq_id_2' '_atom_site.label_seq_id' '_geom_torsion.atom_site_label_seq_id_3' '_atom_site.label_seq_id' '_geom_torsion.atom_site_label_seq_id_4' '_atom_site.label_seq_id' '_struct_conf.beg_label_seq_id' '_atom_site.label_seq_id' '_struct_conf.end_label_seq_id' '_atom_site.label_seq_id' '_struct_conn.ptnr1_label_seq_id' '_atom_site.label_seq_id' '_struct_conn.ptnr2_label_seq_id' '_atom_site.label_seq_id' '_struct_mon_nucl.label_seq_id' '_atom_site.label_seq_id' '_struct_mon_prot.label_seq_id' '_atom_site.label_seq_id' '_struct_mon_prot_cis.label_seq_id' '_atom_site.label_seq_id' '_struct_ncs_dom_lim.beg_label_seq_id' '_atom_site.label_seq_id' '_struct_ncs_dom_lim.end_label_seq_id' '_atom_site.label_seq_id' '_struct_ref_seq.seq_align_beg' '_entity_poly_seq.num' '_struct_ref_seq.seq_align_end' '_entity_poly_seq.num' '_struct_ref_seq_dif.seq_num' '_entity_poly_seq.num' '_struct_sheet_hbond.range_1_beg_label_seq_id' '_atom_site.label_seq_id' '_struct_sheet_hbond.range_1_end_label_seq_id' '_atom_site.label_seq_id' '_struct_sheet_hbond.range_2_beg_label_seq_id' '_atom_site.label_seq_id' '_struct_sheet_hbond.range_2_end_label_seq_id' '_atom_site.label_seq_id' '_struct_sheet_range.beg_label_seq_id' '_atom_site.label_seq_id' '_struct_sheet_range.end_label_seq_id' '_atom_site.label_seq_id' '_struct_site_gen.label_seq_id' '_atom_site.label_seq_id' loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int save_ #################### ## ENTITY_SRC_GEN ## #################### save_ENTITY_SRC_GEN _category.description ; Data items in the ENTITY_SRC_GEN category records details of the source from which the entity was obtained, in those cases where the source was a genetically manipulated one. The following are treated separately: Items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producting organism (plasmid). ; _category.id entity_src_gen _category.mandatory_code no _category_key.name '_entity_src_gen.entity_id' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_src_gen.entity_id _entity_src_gen.gene_src_common_name _entity_src_gen.gene_src_genus _entity_src_gen.gene_src_species _entity_src_gen.gene_src_strain _entity_src_gen.host_org_common_name _entity_src_gen.host_org_genus _entity_src_gen.host_org_species _entity_src_gen.plasmid_name 1 'HIV-1' '?' '?' 'NY-5' 'bacteria' 'Escherichia' 'coli' 'pB322' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_src_gen.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_src_gen.entity_id' _item.mandatory_code yes save_ save__entity_src_gen.gene_src_common_name _item_description.description ; The common name of the natural organism from which the gene was obtained. ; _item.name '_entity_src_gen.gene_src_common_name' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'man' 'yeast' 'bacteria' save_ save__entity_src_gen.gene_src_details _item_description.description ; A description of special aspects of the natural organism from which the gene was obtained. ; _item.name '_entity_src_gen.gene_src_details' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text save_ save__entity_src_gen.gene_src_genus _item_description.description ; The genus of the natural organism from which the gene was obtained. ; _item.name '_entity_src_gen.gene_src_genus' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Homo' 'Saccharomyces' 'Escherichia' save_ save__entity_src_gen.gene_src_species _item_description.description ; The species of the natural organism from which the gene was obtained. ; _item.name '_entity_src_gen.gene_src_species' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'sapiens' 'cerevisiae' 'coli' save_ save__entity_src_gen.gene_src_strain _item_description.description ; The strain of the natural organism from which the gene was obtained, if relevant. ; _item.name '_entity_src_gen.gene_src_strain' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'DH5a' 'BMH 71-18' save_ save__entity_src_gen.gene_src_tissue _item_description.description ; The tissue of the natural organism from which the gene was obtained. ; _item.name '_entity_src_gen.gene_src_tissue' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'heart' 'liver' 'eye lens' save_ save__entity_src_gen.gene_src_tissue_fraction _item_description.description ; The sub-cellular fraction of the tissue of the natural organism from which the gene was obtained. ; _item.name '_entity_src_gen.gene_src_tissue_fraction' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'mitochondria' 'nucleus' 'membrane' save_ save__entity_src_gen.host_org_common_name _item_description.description ; The common name of the organism that served as host for the production of the entity. ; _item.name '_entity_src_gen.host_org_common_name' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'yeast' 'bacteria' save_ save__entity_src_gen.host_org_details _item_description.description ; A description of special aspects of the organism that served as host for the production of the entity. ; _item.name '_entity_src_gen.host_org_details' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text save_ save__entity_src_gen.host_org_genus _item_description.description ; The genus of the organism that served as host for the production of the entity. ; _item.name '_entity_src_gen.host_org_genus' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Saccharomyces' 'Escherichia' save_ save__entity_src_gen.host_org_species _item_description.description ; The species of the organism that served as host for the production of the entity. ; _item.name '_entity_src_gen.host_org_species' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'cerevisiae' 'coli' save_ save__entity_src_gen.host_org_strain _item_description.description ; The strain of the organism that served as host for the production of the entity. ; _item.name '_entity_src_gen.host_org_strain' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'DH5a' 'BMH 71-18' save_ save__entity_src_gen.plasmid_details _item_description.description ; A description of special aspects of the plasmid that produced the entity in the host organism. ; _item.name '_entity_src_gen.plasmid_details' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text save_ save__entity_src_gen.plasmid_name _item_description.description ; The name of the plasmid that produced the entity in the host organism. ; _item.name '_entity_src_gen.plasmid_name' _item.category_id entity_src_gen _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'pET3C' 'pT123sab' save_ #################### ## ENTITY_SRC_NAT ## #################### save_ENTITY_SRC_NAT _category.description ; Data items in the ENTITY_SRC_NAT category records details of the source from which the entity was obtained, in those cases where the entity was isolated directly from a natural tissue. ; _category.id entity_src_nat _category.mandatory_code no _category_key.name '_entity_src_nat.entity_id' loop_ _category_group.id 'inclusive_group' 'entity_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _entity_src_nat.entity_id _entity_src_nat.common_name _entity_src_nat.genus _entity_src_nat.species _entity_src_nat.details 2 'bacteria' 'Actinomycetes' '?' ; Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka Prefecture University, and provided to us by Dr. Ben Dunn, University of Florida, and Dr. J. Kay, University of Wales. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entity_src_nat.common_name _item_description.description ; The genus of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.common_name' _item.category_id entity_src_nat _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'man' 'yeast' 'bacteria' save_ save__entity_src_nat.details _item_description.description ; A description of special aspects of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.details' _item.category_id entity_src_nat _item.mandatory_code no _item_type.code text save_ save__entity_src_nat.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_entity_src_nat.entity_id' _item.mandatory_code yes save_ save__entity_src_nat.genus _item_description.description ; The genus of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.genus' _item.category_id entity_src_nat _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'Homo' 'Saccharomyces' 'Escherichia' save_ save__entity_src_nat.species _item_description.description ; The species of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.species' _item.category_id entity_src_nat _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'sapiens' 'cerevisiae' 'coli' save_ save__entity_src_nat.strain _item_description.description ; The strain of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.strain' _item.category_id entity_src_nat _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'DH5a' 'BMH 71-18' save_ save__entity_src_nat.tissue _item_description.description ; The tissue of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.tissue' _item.category_id entity_src_nat _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'heart' 'liver' 'eye lens' save_ save__entity_src_nat.tissue_fraction _item_description.description ; The sub-cellular fraction of the tissue of the organism from which the entity was isolated. ; _item.name '_entity_src_nat.tissue_fraction' _item.category_id entity_src_nat _item.mandatory_code yes _item_type.code text loop_ _item_examples.case 'mitochondria' 'nucleus' 'membrane' save_ ########### ## ENTRY ## ########### save_ENTRY _category.description ; There is only one item in the ENTRY category, _entry.id. This data item gives a name to this entry, and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block. ; _category.id entry _category.mandatory_code no _category_key.name '_entry.id' loop_ _category_group.id 'inclusive_group' 'entry_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _entry.id '5HVP' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _entry.id 'TOZ' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entry.id _item_description.description ; The value of _entry.id identifies the data block. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_entry.id' entry yes '_atom_sites.entry_id' atom_sites yes '_cell.entry_id' cell yes '_cell_measurement.entry_id' cell_measurement yes '_chemical.entry_id' chemical yes '_chemical_formula.entry_id' chemical_formula yes '_computing.entry_id' computing yes '_database.entry_id' database yes '_database_PDB_matrix.entry_id' database_PDB_matrix yes '_entry_link.entry_id' entry_link yes '_exptl.entry_id' exptl yes '_geom.entry_id' geom yes '_journal.entry_id' journal yes '_phasing_averaging.entry_id' phasing_averaging yes '_phasing_isomorphous.entry_id' phasing_isomorphous yes '_phasing_MAD.entry_id' phasing_MAD yes '_phasing_MIR.entry_id' phasing_MIR yes '_publ.entry_id' publ yes '_publ_manuscript_incl.entry_id' publ_manuscript_incl yes '_refine.entry_id' refine yes '_reflns.entry_id' reflns yes '_struct.entry_id' struct yes '_struct_keywords.entry_id' struct_keywords yes '_struct_mon_details.entry_id' struct_mon_details yes '_symmetry.entry_id' symmetry yes _item_aliases.alias_name '_audit_block_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_atom_sites.entry_id' '_entry.id' '_cell.entry_id' '_entry.id' '_cell_measurement.entry_id' '_entry.id' '_chemical.entry_id' '_entry.id' '_chemical_formula.entry_id' '_entry.id' '_computing.entry_id' '_entry.id' '_database.entry_id' '_entry.id' '_database_PDB_matrix.entry_id' '_entry.id' '_entry_link.entry_id' '_entry.id' '_exptl.entry_id' '_entry.id' '_geom.entry_id' '_entry.id' '_journal.entry_id' '_entry.id' '_phasing_averaging.entry_id' '_entry.id' '_phasing_isomorphous.entry_id' '_entry.id' '_phasing_MAD.entry_id' '_entry.id' '_phasing_MIR.entry_id' '_entry.id' '_publ.entry_id' '_entry.id' '_publ_manuscript_incl.entry_id' '_entry.id' '_refine.entry_id' '_entry.id' '_reflns.entry_id' '_entry.id' '_struct.entry_id' '_entry.id' '_struct_keywords.entry_id' '_entry.id' '_struct_mon_details.entry_id' '_entry.id' '_symmetry.entry_id' '_entry.id' _item_type.code code save_ save_ENTRY_LINK _category.description ; Data items in the ENTRY_LINK category record the relationships between the current data block identified by _entry.id and other data blocks within the current file which may be referenced in the current data block. ; _category.id entry_link _category.mandatory_code no loop_ _category_key.name '_entry_link.id' '_entry_link.entry_id' loop_ _category_group.id 'inclusive_group' 'entry_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; ; loop_ _entry_link.id _entry_link.entry_id _entry_link.details KSE_COM KSE_TEXT 'experimental data common to ref./mod. structures' KSE_REF KSE_TEXT 'reference structure' KSE_MOD KSE_TEXT 'modulated structure' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__entry_link.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_entry_link.entry_id' _item.mandatory_code yes save_ save__entry_link.id _item_description.description ; The value of _entry_link.id identifies a data block related to the data block identified by _entry_link.id. ; _item.name '_entry_link.id' _item.category_id entry_link _item.mandatory_code yes _item_aliases.alias_name '_audit_link_block_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code save_ save__entry_link.details _item_description.description ; The description of the relationship between the data blocks identified _entry_link.id and _entry_link.entry_id. ; _item.name '_entry_link.details' _item.category_id entry_link _item.mandatory_code no _item_aliases.alias_name '_audit_link_block_description' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ ########### ## EXPTL ## ########### save_EXPTL _category.description ; Data items in the EXPTL category record details about the growth of the crystal, and about experimental measurements on the crystal, such as shape, size, density, and so on. ; _category.id exptl _category.mandatory_code no _category_key.name '_exptl.entry_id' loop_ _category_group.id 'inclusive_group' 'exptl_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on laboratory records for Yb(S-C5H4N)2 (THF)4 ; ; _exptl.entry_id datablock1 _exptl.absorpt_coefficient_mu 1.22 _exptl.absorpt_correction_T_max 0.896 _exptl.absorpt_correction_T_min 0.802 _exptl.absorpt_correction_type integration _exptl.absorpt_process_details ; Gaussian grid method from SHELX76 Sheldrick, G. M., "SHELX-76: structure determination and refinement program", Cambridge University, UK, 1976 ; _exptl.crystals_number 1 _exptl.details ; Enraf-Nonius LT2 liquid nitrogen variable-temperature device used ; _exptl.method 'single-crystal x-ray diffraction' _exptl.method_details ; graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__exptl.absorpt_coefficient_mu _item_description.description ; The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength. ; _item.name '_exptl.absorpt_coefficient_mu' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_absorpt_coefficient_mu' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code reciprocal_millimetres save_ save__exptl.absorpt_correction_T_max _item_description.description ; The maximum transmission factors for the crystal and radiation. These factors are also referred to as the absorption correction A or 1/A*. ; _item.name '_exptl.absorpt_correction_T_max' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_absorpt_correction_T_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_type.code float save_ save__exptl.absorpt_correction_T_min _item_description.description ; The minimum transmission factors for the crystal and radiation. These factors are also referred to as the absorption correction A or 1/A*. ; _item.name '_exptl.absorpt_correction_T_min' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_absorpt_correction_T_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_type.code float save_ save__exptl.absorpt_correction_type _item_description.description ; The absorption correction type and method. The value 'empirical' should NOT be used unless no more detailed information is available. ; _item.name '_exptl.absorpt_correction_type' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_absorpt_correction_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail analytical 'analytical from crystal shape' cylinder 'cylindrical' empirical 'empirical from intensities' gaussian 'Gaussian from crystal shape' integration 'integration from crystal shape' multi-scan 'symmetry-related measurements' none 'no correction applied' numerical 'numerical from crystal shape' psi-scan 'psi-scan corrections' refdelf 'refined from delta-F' sphere 'spherical' save_ save__exptl.absorpt_process_details _item_description.description ; Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques. ; _item.name '_exptl.absorpt_process_details' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_absorpt_process_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'Tompa analytical' save_ save__exptl.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_exptl.entry_id' _item.mandatory_code yes save_ save__exptl.crystals_number _item_description.description ; The total number of crystals used in the measurement of intensities. ; _item.name '_exptl.crystals_number' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_crystals_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int save_ save__exptl.details _item_description.description ; Any special information about the experimental work prior to the intensity measurement. See also _exptl_crystal.preparation. ; _item.name '_exptl.details' _item.category_id exptl _item.mandatory_code no _item_aliases.alias_name '_exptl_special_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__exptl.method _item_description.description ; The method used in the experiment. ; _item.name '_exptl.method' _item.category_id exptl _item.mandatory_code yes _item_type.code line loop_ _item_enumeration.value 'single-crystal x-ray diffraction' 'single-crystal neutron diffraction' 'single-cyrstal electron diffraction' 'fiber x-ray diffraction' 'fiber neutron diffraction' 'fiber electron diffraction' ; single-crystal joint x-ray and neutron diffraction ; ; single-crystal joint x-ray and electron diffraction ; 'solution nmr' 'solid-state nmr' 'theoretical model' save_ save__exptl.method_details _item_description.description ; A description of special aspects of the experimental method. ; _item.name '_exptl.method_details' _item.category_id exptl _item.mandatory_code no _item_type.code text loop_ _item_examples.case '29 structures' 'minimized average structure' save_ ################### ## EXPTL_CRYSTAL ## ################### save_EXPTL_CRYSTAL _category.description ; Data items in the EXPTL_CRYSTAL category record details about experimental measurements on the crystal or crystals used, such as shape, size, density, and so on. ; _category.id exptl_crystal _category.mandatory_code no _category_key.name '_exptl_crystal.id' loop_ _category_group.id 'inclusive_group' 'exptl_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on laboratory records for Yb(S-C5H4N)2 (THF)4 ; ; _exptl_crystal.id xst2l _exptl_crystal.colour 'pale yellow' _exptl_crystal.density_diffrn 1.113 _exptl_crystal.density_Matthews 1.01 _exptl_crystal.density_meas 1.11 _exptl_crystal.density_meas_temp 294.5 _exptl_crystal.density_method 'neutral bouyancy' _exptl_crystal.density_percent_sol 0.15 # p = 1 - (1.23*N*MMass) / V _exptl_crystal.description 'hexagonal rod, uncut' _exptl_crystal.F_000 202 _exptl_crystal.preparation ; hanging drop, crystal soaked in 10% ethylene glycol for 10 hr, then placed in nylon loop at data collection time ; _exptl_crystal.size_max 0.30 _exptl_crystal.size_mid 0.20 _exptl_crystal.size_min 0.05 _exptl_crystal.size_rad 0.025 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__exptl_crystal.colour _item_description.description ; The colour of the crystal. ; _item.name '_exptl_crystal.colour' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_colour' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case 'Dark green' save_ save__exptl_crystal.density_diffrn _item_description.description ; Density values calculated from crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre). ; _item.name '_exptl_crystal.density_diffrn' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_density_diffrn' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__exptl_crystal.density_Matthews _item_description.description ; The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1960). J. Mol. Biol., 33, 491-???. ; _item.name '_exptl_crystal.density_Matthews' _item.category_id exptl_crystal _item.mandatory_code no _item_type.code float save_ save__exptl_crystal.density_meas _item_description.description ; Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). ; _item.name '_exptl_crystal.density_meas' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_density_meas' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__exptl_crystal.density_meas_temp _item_description.description ; The temperature in kelvins at which _exptl_crystal.density_meas was determined. ; _item.name '_exptl_crystal.density_meas_temp' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_density_meas_temp' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code kelvins save_ save__exptl_crystal.density_method _item_description.description ; The method used to measure _exptl_crystal.density_meas. ; _item.name '_exptl_crystal.density_method' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_density_method' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__exptl_crystal.density_percent_sol _item_description.description ; Density value P calculated from crystal cell and contents, expressed as percent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = the evaluated conversion factor: (0.74 cm^3^/gm^3^) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) moles/molecule where 0.74 is an assumed value for the partial specific volume of the molecule ; _item.name '_exptl_crystal.density_percent_sol' _item.category_id exptl_crystal _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__exptl_crystal.description _item_description.description ; A description of the quality and habit of the crystal. Dimensional data are better placed in the data items in the EXPTL_CRYSTAL_FACE category. ; _item.name '_exptl_crystal.description' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_description' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__exptl_crystal.F_000 _item_description.description ; The effective number of electrons in the crystal unit cell contributing to F(000). It may contain dispersion contributions, and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 f~i~ = imaginary part of the scattering factors at theta = 0 ; _item.name '_exptl_crystal.F_000' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_F_000' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 1 1 1 _item_type.code int save_ save__exptl_crystal.id _item_description.description ; The value of _exptl_crystal.id must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_exptl_crystal.id' exptl_crystal yes '_exptl_crystal_face.crystal_id' exptl_crystal_face yes '_exptl_crystal_grow.crystal_id' exptl_crystal_grow yes '_exptl_crystal_grow_comp.crystal_id' exptl_crystal_grow_comp yes '_diffrn.crystal_id' diffrn yes '_refln.crystal_id' refln yes _item_aliases.alias_name '_exptl_crystal_id' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_diffrn.crystal_id' '_exptl_crystal.id' '_exptl_crystal_grow.crystal_id' '_exptl_crystal.id' '_exptl_crystal_face.crystal_id' '_exptl_crystal.id' '_exptl_crystal_grow_comp.crystal_id' '_exptl_crystal.id' '_refln.crystal_id' '_exptl_crystal.id' _item_type.code code save_ save__exptl_crystal.preparation _item_description.description ; Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements. ; _item.name '_exptl_crystal.preparation' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_preparation' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'mounted in an argon-filled quartz capillary' save_ save__exptl_crystal.size_max _item_description.description ; The maximum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals used in the experiment. ; _item.name '_exptl_crystal.size_max' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_size_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code millimetres save_ save__exptl_crystal.size_mid _item_description.description ; The medial dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals used in the experiment. ; _item.name '_exptl_crystal.size_mid' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_size_mid' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code millimetres save_ save__exptl_crystal.size_min _item_description.description ; The minimum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals used in the experiment. ; _item.name '_exptl_crystal.size_min' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_size_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code millimetres save_ save__exptl_crystal.size_rad _item_description.description ; The radius of the crystal. If the crystal is a sphere or a cylinder. This item may appear in a list with _exptl_crystal.id if multiple crystals used in the experiment. ; _item.name '_exptl_crystal.size_rad' _item.category_id exptl_crystal _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_size_rad' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code millimetres save_ ######################## ## EXPTL_CRYSTAL_FACE ## ######################## save_EXPTL_CRYSTAL_FACE _category.description ; Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces. ; _category.id exptl_crystal_face _category.mandatory_code no loop_ _category_key.name '_exptl_crystal_face.crystal_id' '_exptl_crystal_face.index_h' '_exptl_crystal_face.index_k' '_exptl_crystal_face.index_l' loop_ _category_group.id 'inclusive_group' 'exptl_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on laboratory records for Yb(S-C5H4N)2 (THF)4 for the 100 face of crystal, xstl1. ; ; _exptl_crystal_face.crystal_id xstl1 _exptl_crystal_face.index_h 1 _exptl_crystal_face.index_k 0 _exptl_crystal_face.index_l 0 _exptl_crystal_face.diffr_chi 42.56 _exptl_crystal_face.diffr_kappa 30.23 _exptl_crystal_face.diffr_phi -125.56 _exptl_crystal_face.diffr_psi -0.34 _exptl_crystal_face.perp_dist 0.025 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__exptl_crystal_face.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; _item.name '_exptl_crystal_face.crystal_id' _item.mandatory_code yes save_ save__exptl_crystal_face.diffr_chi _item_description.description ; The chi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.diffr_chi' _item.category_id exptl_crystal_face _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_face_diffr_chi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__exptl_crystal_face.diffr_kappa _item_description.description ; The kappa diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.diffr_kappa' _item.category_id exptl_crystal_face _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_face_diffr_kappa' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__exptl_crystal_face.diffr_phi _item_description.description ; The phi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.diffr_phi' _item.category_id exptl_crystal_face _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_face_diffr_phi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__exptl_crystal_face.diffr_psi _item_description.description ; The psi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.diffr_psi' _item.category_id exptl_crystal_face _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_face_diffr_psi' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code float _item_units.code degrees save_ save__exptl_crystal_face.index_h _item_description.description ; Miller index h of the crystal face associated with the value _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.index_h' _item.category_id exptl_crystal_face _item.mandatory_code yes _item_aliases.alias_name '_exptl_crystal_face_index_h' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_exptl_crystal_face.index_k' '_exptl_crystal_face.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__exptl_crystal_face.index_k _item_description.description ; Miller index k of the crystal face associated with the value _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.index_k' _item.category_id exptl_crystal_face _item.mandatory_code yes _item_aliases.alias_name '_exptl_crystal_face_index_k' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_exptl_crystal_face.index_h' '_exptl_crystal_face.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__exptl_crystal_face.index_l _item_description.description ; Miller index l of the crystal face associated with the value _exptl_crystal_face.perp_dist. ; _item.name '_exptl_crystal_face.index_l' _item.category_id exptl_crystal_face _item.mandatory_code yes _item_aliases.alias_name '_exptl_crystal_face_index_l' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_exptl_crystal_face.index_h' '_exptl_crystal_face.index_k' _item_sub_category.id miller_index _item_type.code int save_ save__exptl_crystal_face.perp_dist _item_description.description ; The perpendicular distance in millimetres of the face to the centre of rotation of the crystal. ; _item.name '_exptl_crystal_face.perp_dist' _item.category_id exptl_crystal_face _item.mandatory_code no _item_aliases.alias_name '_exptl_crystal_face_perp_dist' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code millimetres save_ ######################## ## EXPTL_CRYSTAL_GROW ## ######################## save_EXPTL_CRYSTAL_GROW _category.description ; Data items in the EXPTL_CRYSTAL_GROW category record details about the conditions and methods used to grow the crystal. ; _category.id exptl_crystal_grow _category.mandatory_code no _category_key.name '_exptl_crystal_grow.crystal_id' loop_ _category_group.id 'inclusive_group' 'exptl_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'hanging drop' _exptl_crystal_grow.apparatus 'Linbro plates' _exptl_crystal_grow.atmosphere 'room air' _exptl_crystal_grow.pH 4.7 _exptl_crystal_grow.temp 18(3) _exptl_crystal_grow.time 'approximately 2 days' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__exptl_crystal_grow.apparatus _item_description.description ; The physical apparatus in which the crystal was grown. ; _item.name '_exptl_crystal_grow.apparatus' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Linbro plate' 'sandwich box' 'ACA plates' save_ save__exptl_crystal_grow.atmosphere _item_description.description ; The nature of the gas or gas mixture in which the crystal was grown. ; _item.name '_exptl_crystal_grow.atmosphere' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'room air' 'nitrogen' 'argon' save_ save__exptl_crystal_grow.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; _item.name '_exptl_crystal_grow.crystal_id' _item.mandatory_code yes save_ save__exptl_crystal_grow.details _item_description.description ; A description of special aspects of the crystal growth. ; _item.name '_exptl_crystal_grow.details' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case ; Solution 2 was prepared as a well solution and mixed. A droplet containing 2 \ml of solution 1 was delivered onto a cover slip; 2 \ml of solution 2 was added to the droplet without mixing. ; ; Crystal plates were originally stored at room temperature for 1 week but no nucleation occurred. They were then transferred to 4 degrees C, at which temperature well formed single crystals grew in 2 days. ; ; The dependence on pH for successful crystal growth is very sharp. At pH 7.4 only showers of tiny crystals grew, at pH 7.5 well formed single crystals grew, at pH 7.6 no crystallization occurred at all. ; save_ save__exptl_crystal_grow.method _item_description.description ; The method used to grow the crystals. ; _item.name '_exptl_crystal_grow.method' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'batch precipitation' 'batch dialysis' 'hanging drop vapor diffusion' 'sitting drop vapor diffusion' save_ save__exptl_crystal_grow.method_ref _item_description.description ; A literature reference that describes the method used to grow the crystals. ; _item.name '_exptl_crystal_grow.method_ref' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'McPherson et al., 1988' save_ save__exptl_crystal_grow.pH _item_description.description ; The pH at which the crystal was grown. If more than one pH was employed during the crystallization process, the final pH should be noted here and the protocol involving multiple pH values should be described in _exptl_crystal_grow.details. ; _item.name '_exptl_crystal_grow.pH' _item.category_id exptl_crystal_grow _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float loop_ _item_examples.case 7.4 7.6 4.3 save_ save__exptl_crystal_grow.pressure _item_description.description ; The ambient pressure in kilopascals at which the crystal was grown. ; _item.name '_exptl_crystal_grow.pressure' _item.category_id exptl_crystal_grow _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_exptl_crystal_grow.pressure_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code kilopascals save_ save__exptl_crystal_grow.pressure_esd _item_description.description ; The estimated standard deviation of _exptl_crystal_grow.pressure. ; _item.name '_exptl_crystal_grow.pressure_esd' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_exptl_crystal_grow.pressure' _item_related.function_code associated_value _item_type.code float _item_units.code kilopascals save_ save__exptl_crystal_grow.seeding _item_description.description ; A description of the protocol used for seeding the crystal growth. ; _item.name '_exptl_crystal_grow.seeding' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'macroseeding' ; Microcrystals were introduced from a previous crystal growth experiment by transfer with a human hair. ; save_ save__exptl_crystal_grow.seeding_ref _item_description.description ; A literature reference that describes the protocol used to seed the crystal. ; _item.name '_exptl_crystal_grow.seeding_ref' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text _item_examples.case 'Stura et al., 19xx' save_ save__exptl_crystal_grow.temp _item_description.description ; The temperature in kelvins at which the crystal was grown. If more than one temperature was employed during the crystallization process, the final temperature should be noted here and the protocol involving multiple temperatures should be described in _exptl_crystal_grow.details. ; _item.name '_exptl_crystal_grow.temp' _item.category_id exptl_crystal_grow _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_exptl_crystal_grow.temp_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code kelvins save_ save__exptl_crystal_grow.temp_details _item_description.description ; A description of special aspects of temperature control during crystal growth. ; _item.name '_exptl_crystal_grow.temp_details' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text save_ save__exptl_crystal_grow.temp_esd _item_description.description ; The estimated standard deviation of _exptl_crystal_grow.temp. ; _item.name '_exptl_crystal_grow.temp_esd' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_exptl_crystal_grow.temp' _item_related.function_code associated_value _item_type.code float _item_units.code kelvins save_ save__exptl_crystal_grow.time _item_description.description ; The approximate time that the crystal took to grow to the size used for data collection. ; _item.name '_exptl_crystal_grow.time' _item.category_id exptl_crystal_grow _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'overnight' '2-4 days' '6 months' save_ ############################# ## EXPTL_CRYSTAL_GROW_COMP ## ############################# save_EXPTL_CRYSTAL_GROW_COMP _category.description ; Data items in the EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' (by whatever means) to produce the crystal. In general, solution 1 is the solution that contains the molecule to be crystallized and solution 2 is the solution that contains the precipitant. However, the number of solutions required to describe the crystallization protocol is not limited to 2. Details of the crystallization protocol should be described in EXPTL_CRYSTAL_GROW_DETAILS, using the solutions described in EXPTL_CRYSTAL_GROW_COMP. ; _category.id exptl_crystal_grow_comp _category.mandatory_code no loop_ _category_key.name '_exptl_crystal_grow_comp.id' '_exptl_crystal_grow_comp.crystal_id' loop_ _category_group.id 'inclusive_group' 'exptl_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml' ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide ; 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide' 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide' 1 4 2 'Na Acetate' '0.053 ml' '100 mM' ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__exptl_crystal_grow_comp.conc _item_description.description ; The concentration of the solution component. ; _item.name '_exptl_crystal_grow_comp.conc' _item.category_id exptl_crystal_grow_comp _item.mandatory_code no _item_type.code line loop_ _item_examples.case '200 \ml' '0.1 ml' save_ save__exptl_crystal_grow_comp.details _item_description.description ; A description of any special aspects of the solution component. When the solution component is the one that contains the macromolecule, this could be the specification of the buffer in which the macromolecule was stored. When the solution component is a buffer component, this could be the methods (or formula) used to achieve a desired pH. ; _item.name '_exptl_crystal_grow_comp.details' _item.category_id exptl_crystal_grow_comp _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'in 3 mM NaAzide' ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/MES buffer, pH 7.5, 3 mM NaAzide ; ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; save_ save__exptl_crystal_grow_comp.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; _item.name '_exptl_crystal_grow_comp.crystal_id' _item.mandatory_code yes save_ save__exptl_crystal_grow_comp.id _item_description.description ; The value of _exptl_crystal_grow_comp.id must uniquely identify each item in the EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier. ; _item.name '_exptl_crystal_grow_comp.id' _item.category_id exptl_crystal_grow_comp _item.mandatory_code yes _item_type.code line loop_ _item_examples.case '1' 'A' 'protein in buffer' save_ save__exptl_crystal_grow_comp.name _item_description.description ; A common name for the component of the solution. ; _item.name '_exptl_crystal_grow_comp.name' _item.category_id exptl_crystal_grow_comp _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'protein in buffer' 'acetic acid' save_ save__exptl_crystal_grow_comp.sol_id _item_description.description ; An identifier for the solution to which the given solution component belongs. ; _item.name '_exptl_crystal_grow_comp.sol_id' _item.category_id exptl_crystal_grow_comp _item.mandatory_code no _item_type.code line loop_ _item_examples.case '1' 'well solution' 'solution A' save_ save__exptl_crystal_grow_comp.volume _item_description.description ; The volume of the solution component. ; _item.name '_exptl_crystal_grow_comp.volume' _item.category_id exptl_crystal_grow_comp _item.mandatory_code no _item_type.code line loop_ _item_examples.case '200 \ml' '0.1 ml' save_ ########## ## GEOM ## ########## save_GEOM _category.description ; Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular and crystal geometry, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the data block. They serve, however, the dual purpose of providing a check on the correctness of both sets of data, and of enabling the most important geometric data to be identified for publication by setting the appropriate publication flag. ; _category.id geom _category.mandatory_code no _category_key.name '_geom.entry_id' loop_ _category_group.id 'inclusive_group' 'geom_group' save_ save__geom.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_geom.entry_id' _item.mandatory_code yes save_ save__geom.details _item_description.description ; The description of geometrical information not covered by the existing data names in the GEOM categories, such as least-squares planes. ; _item.name '_geom.details' _item.category_id geom _item.mandatory_code no _item_aliases.alias_name '_geom_special_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ ################ ## GEOM_ANGLE ## ################ save_GEOM_ANGLE _category.description ; Data items in the GEOM_ANGLE category record details about the molecular and crystal angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id geom_angle _category.mandatory_code no loop_ _category_key.name '_geom_angle.atom_site_id_1' '_geom_angle.atom_site_id_2' '_geom_angle.atom_site_id_3' '_geom_angle.site_symmetry_1' '_geom_angle.site_symmetry_2' '_geom_angle.site_symmetry_3' loop_ _category_group.id 'inclusive_group' 'geom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _geom_angle.atom_site_id_1 _geom_angle.atom_site_id_2 _geom_angle.atom_site_id_3 _geom_angle.value _geom_angle.site_symmetry_1 _geom_angle.site_symmetry_2 _geom_angle.site_symmetry_3 _geom_angle.publ_flag C2 O1 C5 111.6(2) 1_555 1_555 1_555 yes O1 C2 C3 110.9(2) 1_555 1_555 1_555 yes O1 C2 O21 122.2(3) 1_555 1_555 1_555 yes C3 C2 O21 127.0(3) 1_555 1_555 1_555 yes C2 C3 N4 101.3(2) 1_555 1_555 1_555 yes C2 C3 C31 111.3(2) 1_555 1_555 1_555 yes C2 C3 H3 107(1) 1_555 1_555 1_555 ? N4 C3 C31 116.7(2) 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__geom_angle.atom_site_id_1 _item_description.description ; The identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_id_1' _item.mandatory_code yes _item_aliases.alias_name '_geom_angle_atom_site_label_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_angle.atom_site_id_2' '_geom_angle.atom_site_id_3' save_ save__geom_angle.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_alt_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_atom_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_comp_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_seq_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_asym_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_id_2 _item_description.description ; The identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. The second atom is taken to be the apex of the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_id_2' _item.mandatory_code yes _item_aliases.alias_name '_geom_angle_atom_site_label_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_angle.atom_site_id_1' '_geom_angle.atom_site_id_3' save_ save__geom_angle.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_alt_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_atom_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_comp_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_seq_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_asym_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_id_3 _item_description.description ; The identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_id_3' _item.mandatory_code yes _item_aliases.alias_name '_geom_angle_atom_site_label_3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_angle.atom_site_id_1' '_geom_angle.atom_site_id_2' save_ save__geom_angle.atom_site_label_alt_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_alt_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_label_atom_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_atom_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_label_comp_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_comp_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_label_seq_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_seq_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_label_asym_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_label_asym_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_asym_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_atom_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_comp_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_seq_id_1' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_atom_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_asym_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_comp_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_seq_id_2' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_atom_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_atom_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_asym_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_asym_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_comp_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_comp_id_3' _item.mandatory_code no save_ save__geom_angle.atom_site_auth_seq_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _geom_angle.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_angle.atom_site_auth_seq_id_3' _item.mandatory_code no save_ save__geom_angle.publ_flag _item_description.description ; This code signals if the angle is referred to in a publication or should be placed in a table of significant angles. ; _item.name '_geom_angle.publ_flag' _item.category_id geom_angle _item.mandatory_code no _item_aliases.alias_name '_geom_angle_publ_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' save_ save__geom_angle.site_symmetry_1 _item_description.description ; The symmetry code of the first of the three atom sites that define the angle specified by _geom_angle. ; _item.name '_geom_angle.site_symmetry_1' _item.category_id geom_angle _item.mandatory_code yes _item_aliases.alias_name '_geom_angle_site_symmetry_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_angle.site_symmetry_2 _item_description.description ; The symmetry code of the second of the three atom sites that define the angle specified by _geom_angle. ; _item.name '_geom_angle.site_symmetry_2' _item.category_id geom_angle _item.mandatory_code yes _item_aliases.alias_name '_geom_angle_site_symmetry_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_angle.site_symmetry_3 _item_description.description ; The symmetry code of the third of the three atom sites that define the angle specified by _geom_angle. ; _item.name '_geom_angle.site_symmetry_3' _item.category_id geom_angle _item.mandatory_code yes _item_aliases.alias_name '_geom_angle_site_symmetry_3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_angle.value _item_description.description ; Angle in degrees bounded by the three sites _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and _geom_angle.atom_site_id_3. ; _item.name '_geom_angle.value' _item.category_id geom_angle _item.mandatory_code no _item_aliases.alias_name '_geom_angle' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_geom_angle.value_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__geom_angle.value_esd _item_description.description ; The estimated standard deviation of _geom_angle.value. ; _item.name '_geom_angle.value_esd' _item.category_id geom_angle _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_angle.value' _item_related.function_code associated_value _item_type.code float _item_units.code degrees save_ ############### ## GEOM_BOND ## ############### save_GEOM_BOND _category.description ; Data items in the GEOM_BOND category record details about molecular and crystal bonds, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id geom_bond _category.mandatory_code no loop_ _category_key.name '_geom_bond.atom_site_id_1' '_geom_bond.atom_site_id_2' '_geom_bond.site_symmetry_1' '_geom_bond.site_symmetry_2' loop_ _category_group.id 'inclusive_group' 'geom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _geom_bond.atom_site_id_1 _geom_bond.atom_site_id_2 _geom_bond.dist _geom_bond.site_symmetry_1 _geom_bond.site_symmetry_2 _geom_bond.publ_flag O1 C2 1.342(4) 1_555 1_555 yes O1 C5 1.439(3) 1_555 1_555 yes C2 C3 1.512(4) 1_555 1_555 yes C2 O21 1.199(4) 1_555 1_555 yes C3 N4 1.465(3) 1_555 1_555 yes C3 C31 1.537(4) 1_555 1_555 yes C3 H3 1.00(3) 1_555 1_555 ? N4 C5 1.472(3) 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__geom_bond.atom_site_id_1 _item_description.description ; The identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_id_1' _item.mandatory_code yes _item_aliases.alias_name '_geom_bond_atom_site_label_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_geom_bond.atom_site_id_2' save_ save__geom_bond.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_alt_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_atom_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_comp_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_seq_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_asym_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_id_2 _item_description.description ; The identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_id_2' _item.mandatory_code yes _item_aliases.alias_name '_geom_bond_atom_site_label_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_geom_bond.atom_site_id_1' save_ save__geom_bond.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_alt_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_atom_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_comp_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_seq_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_label_asym_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_atom_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_asym_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_comp_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_seq_id_1' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_atom_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_asym_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_comp_id_2' _item.mandatory_code no save_ save__geom_bond.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _geom_bond.dist. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_bond.atom_site_auth_seq_id_2' _item.mandatory_code no save_ save__geom_bond.dist _item_description.description ; The intramolecular bond distance in angstroms. ; _item.name '_geom_bond.dist' _item.category_id geom_bond _item.mandatory_code no _item_aliases.alias_name '_geom_bond_distance' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_geom_bond.dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__geom_bond.dist_esd _item_description.description ; The estimated standard deviation of _geom_bond.dist. ; _item.name '_geom_bond.dist_esd' _item.category_id geom_bond _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_bond.dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__geom_bond.publ_flag _item_description.description ; This code signals if the bond distance is referred to in a publication or should be placed in a list of significant bond distances. ; _item.name '_geom_bond.publ_flag' _item.category_id geom_bond _item.mandatory_code no _item_aliases.alias_name '_geom_bond_publ_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' save_ save__geom_bond.site_symmetry_1 _item_description.description ; The symmetry code of the first of the two atom sites that define the bond specified by _geom_bond.dist. ; _item.name '_geom_bond.site_symmetry_1' _item.category_id geom_bond _item.mandatory_code yes _item_aliases.alias_name '_geom_bond_site_symmetry_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_bond.site_symmetry_2 _item_description.description ; The symmetry code of the second of the two atom sites that define the bond specified by _geom_bond.dist. ; _item.name '_geom_bond.site_symmetry_2' _item.category_id geom_bond _item.mandatory_code yes _item_aliases.alias_name '_geom_bond_site_symmetry_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ ################## ## GEOM_CONTACT ## ################## save_GEOM_CONTACT _category.description ; Data items in the GEOM_CONTACT category record details about molecular and crystal contacts, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id geom_contact _category.mandatory_code no loop_ _category_key.name '_geom_contact.atom_site_id_1' '_geom_contact.atom_site_id_2' '_geom_contact.site_symmetry_1' '_geom_contact.site_symmetry_2' loop_ _category_group.id 'inclusive_group' 'geom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne (1991). Acta Cryst. C48, 2262-2264]. ; ; loop_ _geom_contact.atom_site_id_1 _geom_contact.atom_site_id_2 _geom_contact.dist _geom_contact.site_symmetry_1 _geom_contact.site_symmetry_2 _geom_contact.publ_flag O(1) O(2) 2.735(3) . . yes H(O1) O(2) 1.82 . . no ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__geom_contact.atom_site_id_1 _item_description.description ; The identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_id_1' _item.mandatory_code yes _item_aliases.alias_name '_geom_contact_atom_site_label_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_geom_contact.atom_site_id_2' save_ save__geom_contact.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_alt_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_atom_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_comp_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_seq_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_asym_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_id_2 _item_description.description ; The identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_id_2' _item.mandatory_code yes _item_aliases.alias_name '_geom_contact_atom_site_label_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_dependent.dependent_name '_geom_contact.atom_site_id_1' save_ save__geom_contact.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_alt_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_atom_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_comp_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_seq_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_label_asym_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_atom_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_asym_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_comp_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_seq_id_1' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_atom_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_asym_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_comp_id_2' _item.mandatory_code no save_ save__geom_contact.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact specified by _geom_contact.dist. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_contact.atom_site_auth_seq_id_2' _item.mandatory_code no save_ save__geom_contact.dist _item_description.description ; The interatomic contact distance in angstroms. ; _item.name '_geom_contact.dist' _item.category_id geom_contact _item.mandatory_code no _item_aliases.alias_name '_geom_contact_distance' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_geom_contact.dist_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__geom_contact.dist_esd _item_description.description ; The estimated standard deviation of _geom_contact.dist. ; _item.name '_geom_contact.dist_esd' _item.category_id geom_contact _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_contact.dist' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__geom_contact.publ_flag _item_description.description ; This code signals if the contact distance is referred to in a publication or should be placed in a list of significant contact distances. ; _item.name '_geom_contact.publ_flag' _item.category_id geom_contact _item.mandatory_code no _item_aliases.alias_name '_geom_contact_publ_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'do not include distance in special list' n 'abbreviation for "no"' yes 'do include distance in special list' y 'abbreviation for "yes"' save_ save__geom_contact.site_symmetry_1 _item_description.description ; The symmetry code of the first of the two atom sites that define the contact specified by _geom_contact.dist. ; _item.name '_geom_contact.site_symmetry_1' _item.category_id geom_contact _item.mandatory_code yes _item_aliases.alias_name '_geom_contact_site_symmetry_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_contact.site_symmetry_2 _item_description.description ; The symmetry code of the second of the two atom sites that define the contact specified by _geom_contact.dist. ; _item.name '_geom_contact.site_symmetry_2' _item.category_id geom_contact _item.mandatory_code yes _item_aliases.alias_name '_geom_contact_site_symmetry_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ ################ ## GEOM_HBOND ## ################ save_GEOM_HBOND _category.description ; Data items in the GEOM_HBOND category record details about hydrogen bonds, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id geom_hbond _category.mandatory_code no loop_ _category_key.name '_geom_hbond.atom_site_id_A' '_geom_hbond.atom_site_id_D' '_geom_hbond.atom_site_id_H' '_geom_hbond.site_symmetry_A' '_geom_hbond.site_symmetry_D' '_geom_hbond.site_symmetry_H' loop_ _category_group.id 'inclusive_group' 'geom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [(1993). Acta Cryst. C49, 1777-1779]. ; ; loop_ _geom_hbond.atom_site_id_D _geom_hbond.atom_site_id_H _geom_hbond.atom_site_id_A _geom_hbond.dist_DH _geom_hbond.dist_HA _geom_hbond.dist_DA _geom_hbond.angle_DHA _geom_hbond.publ_flag N6 HN6 OW 0.888(8) 1.921(12) 2.801(8) 169.6(8) yes OW HO2 O7 0.917(6) 1.923(12) 2.793(8) 153.5(8) yes OW HO1 N10 0.894(8) 1.886(11) 2.842(8) 179.7(9) yes ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__geom_hbond.angle_DHA _item_description.description ; The angle in degrees defined by the donor, hydrogen and acceptor atoms sites in a hydrogen bond. ; _item.name '_geom_hbond.angle_DHA' _item.category_id geom_hbond _item.mandatory_code no _item_aliases.alias_name '_geom_hbond_angle_DHA' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_geom_hbond.angle_DHA_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__geom_hbond.angle_DHA_esd _item_description.description ; The standard undercertainty (e.s.d) of _geom_hbond.angle_DHA. ; _item.name '_geom_hbond.angle_DHA_esd' _item.category_id geom_hbond _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_hbond.angle_DHA' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__geom_hbond.atom_site_id_A _item_description.description ; The identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_id_A' _item.mandatory_code yes _item_aliases.alias_name '_geom_hbond_atom_site_label_A' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_hbond.atom_site_id_D' '_geom_hbond.atom_site_id_H' save_ save__geom_hbond.atom_site_label_alt_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_alt_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_asym_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_asym_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_atom_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_atom_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_comp_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_comp_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_seq_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_seq_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_id_D _item_description.description ; The identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_id_D' _item.mandatory_code yes _item_aliases.alias_name '_geom_hbond_atom_site_label_D' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_hbond.atom_site_id_A' '_geom_hbond.atom_site_id_H' save_ save__geom_hbond.atom_site_label_alt_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_alt_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_asym_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_asym_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_atom_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_atom_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_comp_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_comp_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_seq_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_seq_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_id_H _item_description.description ; The identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_id_H' _item.mandatory_code yes _item_aliases.alias_name '_geom_hbond_atom_site_label_H' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_hbond.atom_site_id_A' '_geom_hbond.atom_site_id_D' save_ save__geom_hbond.atom_site_label_alt_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_alt_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_asym_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_asym_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_atom_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_atom_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_comp_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_comp_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_label_seq_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_label_seq_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_asym_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_asym_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_atom_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_atom_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_comp_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_comp_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_seq_id_A _item_description.description ; An optional identifier of the acceptor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_seq_id_A' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_asym_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_asym_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_atom_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_atom_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_comp_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_comp_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_seq_id_D _item_description.description ; An optional identifier of the donor atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_seq_id_D' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_asym_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_asym_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_atom_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_atom_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_comp_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_comp_id_H' _item.mandatory_code no save_ save__geom_hbond.atom_site_auth_seq_id_H _item_description.description ; An optional identifier of the hydrogen atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_hbond.atom_site_auth_seq_id_H' _item.mandatory_code no save_ save__geom_hbond.dist_DA _item_description.description ; The distance in angstroms between the donor and acceptor atom sites in a hydrogen bond. ; _item.name '_geom_hbond.dist_DA' _item.category_id geom_hbond _item.mandatory_code no _item_aliases.alias_name '_geom_hbond_distance_DA' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_geom_hbond.dist_DA_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__geom_hbond.dist_DA_esd _item_description.description ; The standard undercertainty (e.s.d) in angstroms of _geom_hbond.dist_DA. ; _item.name '_geom_hbond.dist_DA_esd' _item.category_id geom_hbond _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_hbond.dist_DH' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__geom_hbond.dist_DH _item_description.description ; The distance in angstroms between the donor and hydrogen atom sites in a hydrogen bond. ; _item.name '_geom_hbond.dist_DH' _item.category_id geom_hbond _item.mandatory_code no _item_aliases.alias_name '_geom_hbond_distance_DH' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_geom_hbond.dist_DH_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__geom_hbond.dist_DH_esd _item_description.description ; The standard undercertainty (e.s.d) in angstroms of _geom_hbond.dist_DH. ; _item.name '_geom_hbond.dist_DH_esd' _item.category_id geom_hbond _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_hbond.dist_DH' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__geom_hbond.dist_HA _item_description.description ; The distance in angstroms between the hydrogen and acceptor atom sites in a hydrogen bond. ; _item.name '_geom_hbond.dist_HA' _item.category_id geom_hbond _item.mandatory_code no _item_aliases.alias_name '_geom_hbond_distance_HA' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_geom_hbond.dist_HA_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__geom_hbond.dist_HA_esd _item_description.description ; The standard undercertainty (e.s.d) in angstroms of _geom_hbond.dist_HA. ; _item.name '_geom_hbond.dist_HA_esd' _item.category_id geom_hbond _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_hbond.dist_HA' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__geom_hbond.publ_flag _item_description.description ; This code signals if the hydrogen bond distance is referred to in a publication or should be placed in a table of signficiant hydrogen-bond geometry. ; _item.name '_geom_hbond.publ_flag' _item.category_id geom_hbond _item.mandatory_code no _item_aliases.alias_name '_geom_hbond_publ_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'do not include bond in special list' n 'abbreviation for "no"' yes 'do include bond in special list' y 'abbreviation for "yes"' save_ save__geom_hbond.site_symmetry_A _item_description.description ; The symmetry code of the acceptor atom site that defines the hydrogen bond. ; _item.name '_geom_hbond.site_symmetry_A' _item.category_id geom_hbond _item.mandatory_code yes _item_aliases.alias_name '_geom_hbond_site_symmetry_A' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_hbond.site_symmetry_D _item_description.description ; The symmetry code of the donor atom site that defines the hydrogen bond. ; _item.name '_geom_hbond.site_symmetry_D' _item.category_id geom_hbond _item.mandatory_code yes _item_aliases.alias_name '_geom_hbond_site_symmetry_D' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_hbond.site_symmetry_H _item_description.description ; The symmetry code of the hydrogen atom site that defines the hydrogen bond. ; _item.name '_geom_hbond.site_symmetry_H' _item.category_id geom_hbond _item.mandatory_code yes _item_aliases.alias_name '_geom_hbond_site_symmetry_H' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ ################## ## GEOM_TORSION ## ################## save_GEOM_TORSION _category.description ; Data items in the GEOM_TORSION category record details about molecular and crystal torsion angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. The vector direction _geom_torsion.atom_site_id_2 to _geom_torsion.atom_site_id_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector site2-site1 onto the projection of the vector site3-site4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _category.id geom_torsion _category.mandatory_code no loop_ _category_key.name '_geom_torsion.atom_site_id_1' '_geom_torsion.atom_site_id_2' '_geom_torsion.atom_site_id_3' '_geom_torsion.atom_site_id_4' '_geom_torsion.site_symmetry_1' '_geom_torsion.site_symmetry_2' '_geom_torsion.site_symmetry_3' '_geom_torsion.site_symmetry_4' loop_ _category_group.id 'inclusive_group' 'geom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 3 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [(1991). Acta Cryst. C48, 2262-2264]. ; ; loop_ _geom_torsion.atom_site_id_1 _geom_torsion.atom_site_id_2 _geom_torsion.atom_site_id_3 _geom_torsion.atom_site_id_4 _geom_torsion _geom_torsion.site_symmetry_1 _geom_torsion.site_symmetry_2 _geom_torsion.site_symmetry_3 _geom_torsion.site_symmetry_4 _geom_torsion.publ_flag C(9) O(2) C(7) C(2) 71.8(2) . . . . yes C(7) O(2) C(9) C(10) -168.0(3) . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7(3) . . . . yes C(8) O(3) C(10) C(9) -69.7(2) . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5(4) . . . . no O(1) C(1) C(2) C(7) -0.6(1) . . . . no ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__geom_torsion.atom_site_id_1 _item_description.description ; The identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_id_1' _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_atom_site_label_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_torsion.atom_site_id_2' '_geom_torsion.atom_site_id_3' '_geom_torsion.atom_site_id_4' save_ save__geom_torsion.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_alt_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_atom_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_comp_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_seq_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_asym_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_id_2 _item_description.description ; The identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_id_2' _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_atom_site_label_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_torsion.atom_site_id_1' '_geom_torsion.atom_site_id_3' '_geom_torsion.atom_site_id_4' save_ save__geom_torsion.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_alt_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_atom_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_comp_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_seq_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_asym_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_id_3 _item_description.description ; The identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_id_3' _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_atom_site_label_3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_torsion.atom_site_id_1' '_geom_torsion.atom_site_id_2' '_geom_torsion.atom_site_id_4' save_ save__geom_torsion.atom_site_label_alt_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_alt_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_atom_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_atom_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_comp_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_comp_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_seq_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_seq_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_asym_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_asym_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_id_4 _item_description.description ; The identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_id_4' _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_atom_site_label_4' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_geom_torsion.atom_site_id_1' '_geom_torsion.atom_site_id_2' '_geom_torsion.atom_site_id_3' save_ save__geom_torsion.atom_site_label_alt_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_alt_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_atom_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_atom_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_comp_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_comp_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_seq_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_seq_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_label_asym_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_label_asym_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_atom_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_asym_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_comp_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_seq_id_1' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_atom_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_asym_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_comp_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_seq_id_2' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_atom_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_atom_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_asym_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_asym_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_comp_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_comp_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_seq_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_seq_id_3' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_atom_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_atom_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_asym_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_asym_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_comp_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_comp_id_4' _item.mandatory_code no save_ save__geom_torsion.atom_site_auth_seq_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; _item.name '_geom_torsion.atom_site_auth_seq_id_4' _item.mandatory_code no save_ save__geom_torsion.publ_flag _item_description.description ; This code signals if the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles. ; _item.name '_geom_torsion.publ_flag' _item.category_id geom_torsion _item.mandatory_code no _item_aliases.alias_name '_geom_torsion_publ_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail no 'do not include angle in special list' n 'abbreviation for "no"' yes 'do include angle in special list' y 'abbreviation for "yes"' save_ save__geom_torsion.site_symmetry_1 _item_description.description ; The symmetry code of the first of the four atom sites that define the torsion angle specified by _geom_torsion. ; _item.name '_geom_torsion.site_symmetry_1' _item.category_id geom_torsion _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_site_symmetry_1' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_torsion.site_symmetry_2 _item_description.description ; The symmetry code of the second of the four atom sites that define the torsion angle specified by _geom_torsion. ; _item.name '_geom_torsion.site_symmetry_2' _item.category_id geom_torsion _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_site_symmetry_2' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_torsion.site_symmetry_3 _item_description.description ; The symmetry code of the third of the four atom sites that define the torsion specified by _geom_torsion. ; _item.name '_geom_torsion.site_symmetry_3' _item.category_id geom_torsion _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_site_symmetry_3' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_torsion.site_symmetry_4 _item_description.description ; The symmetry code of the fourth of the four atom sites that define the torsion angle specified by _geom_torsion. ; _item.name '_geom_torsion.site_symmetry_4' _item.category_id geom_torsion _item.mandatory_code yes _item_aliases.alias_name '_geom_torsion_site_symmetry_4' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1_555 _item_type.code symop loop_ _item_examples.case _item_examples.detail . 'no symmetry or translation to site' 4 '4th symmetry operation applied' 7_645 '7th symm. posn.; +a on x; -b on y' save_ save__geom_torsion.value _item_description.description ; The value of the torsion angle in degrees. ; _item.name '_geom_torsion.value' _item.category_id geom_torsion _item.mandatory_code no _item_aliases.alias_name '_geom_torsion' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_geom_torsion.value_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code degrees save_ save__geom_torsion.value_esd _item_description.description ; The estimated standard deviation of _geom_torsion.value. ; _item.name '_geom_torsion.value_esd' _item.category_id geom_torsion _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_geom_torsion.value' _item_related.function_code associated_value _item_type.code float _item_units.code degrees save_ ############# ## JOURNAL ## ############# save_JOURNAL _category.description ; Data items in the JOURNAL category record details about the book keeping entries used by the journal's staff when processing a data block submitted for publication. Normally the creator of a data block will not specify these data. The data names are not defined in the dictionary because they are for journal use only. ; _category.id journal _category.mandatory_code no _category_key.name '_journal.entry_id' loop_ _category_group.id 'inclusive_group' 'iucr_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. ; ; _journal.entry_id 'TOZ' _journal.date_recd_electronic 1991-04-15 _journal.date_from_coeditor 1991-04-18 _journal.date_accepted 1991-04-18 _journal.date_printers_first 1991-08-07 _journal.date_proofs_out 1991-08-07 _journal.coeditor_code HL0007 _journal.techeditor_code C910963 _journal.coden_ASTM ACSCEE _journal.name_full 'Acta Crystallographica Section C' _journal.year 1991 _journal.volume 47 _journal.issue NOV91 _journal.page_first 2276 _journal.page_last 2277 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__journal.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_journal.entry_id' _item.mandatory_code yes save_ save__journal.coden_ASTM _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coden_ASTM' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coden_ASTM' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.coden_Cambridge _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coden_Cambridge' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coden_Cambridge' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.coeditor_address _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_address' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_address' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__journal.coeditor_code _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_code' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.coeditor_email _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_email' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_email' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.coeditor_fax _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_fax' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_fax' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.coeditor_name _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_name' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.coeditor_notes _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_notes' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_notes' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__journal.coeditor_phone _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.coeditor_phone' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_coeditor_phone' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.data_validation_number _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.data_validation_number' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_data_validation_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_accepted _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_accepted' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_accepted' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_from_coeditor _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_from_coeditor' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_from_coeditor' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_to_coeditor _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_to_coeditor' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_to_coeditor' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_printers_final _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_printers_final' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_printers_final' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_printers_first _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_printers_first' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_printers_first' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_proofs_in _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_proofs_in' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_proofs_in' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_proofs_out _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_proofs_out' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_proofs_out' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_recd_copyright _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_recd_copyright' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_recd_copyright' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_recd_electronic _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_recd_electronic' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_recd_electronic' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.date_recd_hard_copy _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.date_recd_hard_copy' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_date_recd_hard_copy' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code yyyy-mm-dd save_ save__journal.issue _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.issue' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_issue' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.language _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.language' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_language' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.name_full _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.name_full' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_name_full' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.page_first _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.page_first' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_page_first' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.page_last _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.page_last' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_page_last' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.paper_category _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.paper_category' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_paper_category' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.suppl_publ_number _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.suppl_publ_number' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_suppl_publ_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.suppl_publ_pages _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.suppl_publ_pages' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_suppl_publ_pages' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.techeditor_address _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_address' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_address' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__journal.techeditor_code _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_code' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_code' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.techeditor_email _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_email' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_email' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.techeditor_fax _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_fax' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_fax' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.techeditor_name _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_name' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.techeditor_notes _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_notes' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_notes' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__journal.techeditor_phone _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.techeditor_phone' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_techeditor_phone' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.volume _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.volume' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_volume' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal.year _item_description.description ; Journal data items are defined by the journal staff. ; _item.name '_journal.year' _item.category_id journal _item.mandatory_code no _item_aliases.alias_name '_journal_year' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ ################### ## JOURNAL_INDEX ## ################### save_JOURNAL_INDEX _category.description ; Data items in the JOURNAL_INDEX category are used to list terms employed in generating the journal indexes. Normally the creator of a data block will not specify these data items. ; _category.id journal_index _category.mandatory_code no loop_ _category_key.name '_journal_index.type' '_journal_index.term' loop_ _category_group.id 'inclusive_group' 'iucr_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [(1994). Acta Cryst. C50, 2067-2069]. ; ; loop_ _journal_index_type _journal_index_term _journal_index_subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; . ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__journal_index.subterm _item_description.description ; Journal index data items are defined by the journal staff. ; _item.name '_journal_index.subterm' _item.category_id journal_index _item.mandatory_code no _item_aliases.alias_name '_journal_index_subterm' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal_index.term _item_description.description ; Journal index data items are defined by the journal staff. ; _item.name '_journal_index.term' _item.category_id journal_index _item.mandatory_code no _item_aliases.alias_name '_journal_index_term' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__journal_index.type _item_description.description ; Journal index data items are defined by the journal staff. ; _item.name '_journal_index.type' _item.category_id journal_index _item.mandatory_code no _item_aliases.alias_name '_journal_index_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ ############# ## PHASING ## ############# save_PHASING _category.description ; Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. The details about application of each method are listed in the appropriate subcategories. ; _category.id phasing _category.mandatory_code no _category_key.name '_phasing.method' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - example is completely hypothetical ; ; loop_ _phasing.method 'mir' 'averaging' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing.method _item_description.description ; A listing of the method or methods applied to phase this structure. ; _item.name '_phasing.method' _item.category_id phasing _item.mandatory_code yes _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail abinitio ; phasing by ab initio methods ; averaging ; phase improvement by averaging over multiple images of the structure ; dm ; phasing by direct methods ; isas ; phasing by iterative single wavelength anomalous scattering ; isir ; phasing by iterative single wavelength anomalous scattering ; isomorphous ; phasing beginning with phases calculated from an isomorphous structure ; mad ; phasing by multiple-wavelength anomalous dispersion ; mir ; phasing by multiple isomorphous replacement ; miras ; phasing by multiple isomorphous replacement with anomalous scattering ; mr ; phasing by molecular replacement ; sir ; phasing by single isomorphous replacement ; siras ; phasing by single isomorphous replacement with anomalous scattering. ; save_ ####################### ## PHASING_AVERAGING ## ####################### save_PHASING_AVERAGING _category.description ; Data items in the PHASING_AVERAGING category record details about the phasing of the structure, when methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved. ; _category.id phasing_averaging _category.mandatory_code no _category_key.name '_phasing_averaging.entry_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 4 - example is completely hypothetical ; ; _phasing_averaging.entry_id 'EXAMHYPO' _phasing_averaging.method ; Iterative 3-fold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle according to the method described by X and Y (ref). ; _phasing_averaging.details ; The position of the 3-fold axis was redetermined every five cycles. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_averaging.details _item_description.description ; A description of special aspects of the averaging process. ; _item.name '_phasing_averaging.details' _item.category_id phasing_averaging _item.mandatory_code no _item_type.code text save_ save__phasing_averaging.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_phasing_averaging.entry_id' _item.mandatory_code yes save_ save__phasing_averaging.method _item_description.description ; A description of the phase averaging phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. Rather this data item should be used to describe significant methodological options used within the phase averaging program. ; _item.name '_phasing_averaging.method' _item.category_id phasing_averaging _item.mandatory_code no _item_type.code text save_ ######################### ## PHASING_ISOMORPHOUS ## ######################### save_PHASING_ISOMORPHOUS _category.description ; Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure, when a model isomorphous to the structure being phased was used to generate initial phases. ; _category.id phasing_isomorphous _category.mandatory_code no _category_key.name '_phasing_isomorphous.entry_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV ; ; _phasing_isomorphous.parent 'PDB entry 5HVP' _phasing_isomorphous.details ; The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_isomorphous.details _item_description.description ; A description of special aspects of the isomorphous phasing. ; _item.name '_phasing_isomorphous.details' _item.category_id phasing_isomorphous _item.mandatory_code no _item_type.code text _item_examples.case ; Residues 13-18 were eliminated from the starting model as it was anticipated that binding of the inhibitor would cause a structural rearrangement in this part of the structure. ; save_ save__phasing_isomorphous.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_phasing_isomorphous.entry_id' _item.mandatory_code yes save_ save__phasing_isomorphous.method _item_description.description ; A description of the isomorphous phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the _computing. data items. Rather this data item should be used to describe significant methodological options used within the isomorphous phasing program. ; _item.name '_phasing_isomorphous.method' _item.category_id phasing_isomorphous _item.mandatory_code no _item_type.code text _item_examples.case ; Iterative 3-fold averaging alternating with phase extension by 0.5 reciprocal lattice units per cycle according to the method described by X and Y (ref). ; save_ save__phasing_isomorphous.parent _item_description.description ; Reference to the structure used to generate starting phases if the structure referenced in this data block was phased by virtue of being isomorphous to a known structure (e.g., a mutant that crystallizes in the same space group as the wild type protein.) ; _item.name '_phasing_isomorphous.parent' _item.category_id phasing_isomorphous _item.mandatory_code no _item_type.code text save_ ################# ## PHASING_MAD ## ################# save_PHASING_MAD _category.description ; Data items in the PHASING_MAD category record details about the phasing of the structure, when methods involving multiple anomalous dispersion techniques are involved. ; _category.id phasing_mad _category.mandatory_code no _category_key.name '_phasing_mad.entry_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Shapiro et al. Nature 374: 327-337 (1995) ; ; _phasing_mad.entry_id 'NCAD' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_mad.details _item_description.description ; A description of special aspects of the MAD phasing. ; _item.name '_phasing_mad.details' _item.category_id phasing_mad _item.mandatory_code no _item_type.code text save_ save__phasing_mad.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_phasing_mad.entry_id' _item.mandatory_code yes save_ save__phasing_mad.method _item_description.description ; A description of the MAD phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. Rather this data item should be used to describe significant methodological options used within the MAD phasing program. ; _item.name '_phasing_mad.method' _item.category_id phasing_mad _item.mandatory_code no _item_type.code text save_ ####################### ## PHASING_MAD_CLUST ## ####################### save_PHASING_MAD_CLUST _category.description ; Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that were contributed to the generation of a set of phases. ; _category.id phasing_MAD_clust _category.mandatory_code no loop_ _category_key.name '_phasing_MAD_clust.expt_id' '_phasing_MAD_clust.id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Shapiro et al. Nature 374: 327-337 (1995) ; ; loop_ _phasing_MAD_clust.id _phasing_MAD_clust.expt_id _phasing_MAD_clust.number_set 'four wavelength' 1 4 'five wavelength' 1 5 'five wavelength' 2 5 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MAD_clust.expt_id _item_description.description ; This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. ; _item.name '_phasing_MAD_clust.expt_id' _item.mandatory_code yes save_ save__phasing_MAD_clust.id _item_description.description ; The value of _phasing_MAD_clust.id must, together with _phasing_MAD_clust.expt_id, must uniquely identify a record in the PHASING_MAD_CLUST list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_phasing_MAD_clust.id' phasing_MAD_clust yes '_phasing_MAD_set.clust_id' phasing_MAD_set yes '_phasing_MAD_ratio.clust_id' phasing_MAD_ratio yes loop_ _item_linked.child_name _item_linked.parent_name '_phasing_MAD_set.clust_id' '_phasing_MAD_clust.id' '_phasing_MAD_ratio.clust_id' '_phasing_MAD_clust.id' _item_type.code code save_ save__phasing_MAD_clust.number_set _item_description.description ; The number of data sets in this cluster of data sets. ; _item.name '_phasing_MAD_clust.number_set' _item.category_id phasing_MAD_clust _item.mandatory_code no _item_type.code int save_ ###################### ## PHASING_MAD_EXPT ## ###################### save_PHASING_MAD_EXPT _category.description ; Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as number of experiments that were clustered together to produce a set of phases, the statistics for those phases, and so on. ; _category.id phasing_MAD_expt _category.mandatory_code no _category_key.name '_phasing_MAD_expt.id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Shapiro et al. Nature 374: 327-337 (1995) ; ; loop_ _phasing_MAD_expt.id _phasing_MAD_expt.number_clust _phasing_MAD_expt.R_normal_all _phasing_MAD_expt.R_normal_anom_scat _phasing_MAD_expt.delta_delta_phi _phasing_MAD_expt.delta_phi_sigma _phasing_MAD_expt.mean_fom 1 2 0.063 0.451 58.5 20.3 0.88 2 1 0.051 0.419 36.8 18.2 0.93 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MAD_expt.delta_delta_phi _item_description.description ; The difference between two independent determinations of _phasing_MAD_expt.delta_phi. ; _item.name '_phasing_MAD_expt.delta_delta_phi' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_expt.delta_phi _item_description.description ; The phase difference between Ft(h), the structure factor due to normal scattering from all atoms, and Fa(h), the structure factor due to normal scattering from only the anomalous scatterers. ; _item.name '_phasing_MAD_expt.delta_phi' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_type.code float _item_related.related_name '_phasing_MAD_expt.delta_phi_sigma' _item_related.function_code associated_esd save_ save__phasing_MAD_expt.delta_phi_sigma _item_description.description ; The estimated standard deviation of _phasing_MAD_expt.delta_phi. ; _item.name '_phasing_MAD_expt.delta_phi_sigma' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_related.related_name '_phasing_MAD_expt.delta_phi' _item_related.function_code associated_value _item_type.code float save_ save__phasing_MAD_expt.id _item_description.description ; The value of _phasing_MAD_expt.id must uniquely identify each record in the PHASING_MAD_EXPT list. ; loop_ _item.name _item.category_id _item.mandatory_code '_phasing_MAD_expt.id' phasing_MAD_expt yes '_phasing_MAD_clust.expt_id' phasing_MAD_clust yes '_phasing_MAD_set.expt_id' phasing_MAD_set yes '_phasing_MAD_ratio.expt_id' phasing_MAD_ratio yes loop_ _item_linked.child_name _item_linked.parent_name '_phasing_MAD_clust.expt_id' '_phasing_MAD_expt.id' '_phasing_MAD_set.expt_id' '_phasing_MAD_expt.id' '_phasing_MAD_ratio.expt_id' '_phasing_MAD_expt.id' _item_type.code code save_ save__phasing_MAD_expt.mean_fom _item_description.description ; The mean figure of merit. ; _item.name '_phasing_MAD_expt.mean_fom' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_expt.number_clust _item_description.description ; The number of clusters of data sets in this phasing experiment. ; _item.name '_phasing_MAD_expt.number_clust' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_type.code int save_ save__phasing_MAD_expt.R_normal_all _item_description.description ; Definition... ; _item.name '_phasing_MAD_expt.R_normal_all' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_expt.R_normal_anom_scat _item_description.description ; Definition... ; _item.name '_phasing_MAD_expt.R_normal_anom_scat' _item.category_id phasing_MAD_expt _item.mandatory_code no _item_type.code float save_ ####################### ## PHASING_MAD_RATIO ## ####################### save_PHASING_MAD_RATIO _category.description ; Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution. ; _category.id phasing_MAD_ratio _category.mandatory_code no loop_ _category_key.name '_phasing_MAD_ratio.clust_id' '_phasing_MAD_ratio.expt_id' '_phasing_MAD_ratio.wavelength_1' '_phasing_MAD_ratio.wavelength_2' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Shapiro et al. Nature 374: 327-337 (1995) ; ; loop_ _phasing_MAD_ratio.expt_id _phasing_MAD_ratio.clust_id _phasing_MAD_ratio.wavelength_1 _phasing_MAD_ratio.wavelength_2 _phasing_MAD_ratio.d_res_low _phasing_MAD_ratio.d_res_high _phasing_MAD_ratio.ratio_two_wl _phasing_MAD_ratio.ratio_one_wl _phasing_MAD_ratio.ratio_one_wl_centric 1 'four wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076 1 'four wavelength' 1.4013 1.3857 20.00 4.00 0.067 . 1 'four wavelength' 1.4013 1.3852 20.00 4.00 0.051 . 1 'four wavelength' 1.4013 1.3847 20.00 4.00 0.044 . 1 'four wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049 1 'four wavelength' 1.3857 1.3852 20.00 4.00 0.049 . 1 'four wavelength' 1.3857 1.3847 20.00 4.00 0.067 . 1 'four wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072 1 'four wavelength' 1.3852 1.3847 20.00 4.00 0.039 . 1 'four wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071 1 'four wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111 1 'four wavelength' 1.4013 1.3857 4.00 3.00 0.089 . 1 'four wavelength' 1.4013 1.3852 4.00 3.00 0.086 . 1 'four wavelength' 1.4013 1.3847 4.00 3.00 0.077 . 1 'four wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127 1 'four wavelength' 1.3857 1.3852 4.00 3.00 0.085 . 1 'four wavelength' 1.3857 1.3847 4.00 3.00 0.089 . 1 'four wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119 1 'four wavelength' 1.3852 1.3847 4.00 3.00 0.082 . 1 'four wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120 1 'five wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027 1 'five wavelength' 1.3857 1.3852 20.00 4.00 0.041 . 1 'five wavelength' 1.3857 1.3847 20.00 4.00 0.060 . 1 'five wavelength' 1.3857 1.3784 20.00 4.00 0.057 . 1 'five wavelength' 1.3857 1.2862 20.00 4.00 0.072 . 1 'five wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032 1 'five wavelength' 1.3852 1.3847 20.00 4.00 0.036 . 1 'five wavelength' 1.3852 1.3784 20.00 4.00 0.044 . 1 'five wavelength' 1.3852 1.2862 20.00 4.00 0.065 . 1 'five wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031 1 'five wavelength' 1.3847 1.3784 20.00 4.00 0.040 . 1 'five wavelength' 1.3847 1.2862 20.00 4.00 0.059 . 1 'five wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032 1 'five wavelength' 1.3784 1.2862 20.00 4.00 0.059 . 1 'five wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028 1 'five wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075 1 'five wavelength' 1.3857 1.3852 4.00 3.00 0.059 . 1 'five wavelength' 1.3857 1.3847 4.00 3.00 0.067 . 1 'five wavelength' 1.3857 1.3784 4.00 3.00 0.084 . 1 'five wavelength' 1.3857 1.2862 4.00 3.00 0.073 . 1 'five wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088 1 'five wavelength' 1.3852 1.3847 4.00 3.00 0.066 . 1 'five wavelength' 1.3852 1.3784 4.00 3.00 0.082 . 1 'five wavelength' 1.3852 1.2862 4.00 3.00 0.085 . 1 'five wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074 1 'five wavelength' 1.3847 1.3784 4.00 3.00 0.081 . 1 'five wavelength' 1.3847 1.2862 4.00 3.00 0.085 . 1 'five wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089 1 'five wavelength' 1.3784 1.2862 4.00 3.00 0.103 . 1 'five wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060 2 'five wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026 2 'five wavelength' 0.7263 0.7251 15.00 3.00 0.028 . 2 'five wavelength' 0.7263 0.7284 15.00 3.00 0.023 . 2 'five wavelength' 0.7263 0.7246 15.00 3.00 0.025 . 2 'five wavelength' 0.7263 0.7217 15.00 3.00 0.026 . 2 'five wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026 2 'five wavelength' 0.7251 0.7284 15.00 3.00 0.029 . 2 'five wavelength' 0.7251 0.7246 15.00 3.00 0.031 . 2 'five wavelength' 0.7251 0.7217 15.00 3.00 0.035 . 2 'five wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030 2 'five wavelength' 0.7284 0.7246 15.00 3.00 0.023 . 2 'five wavelength' 0.7284 0.7217 15.00 3.00 0.027 . 2 'five wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026 2 'five wavelength' 0.7246 0.7217 15.00 3.00 0.024 . 2 'five wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028 2 'five wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050 2 'five wavelength' 0.7263 0.7251 3.00 1.90 0.056 . 2 'five wavelength' 0.7263 0.7284 3.00 1.90 0.055 . 2 'five wavelength' 0.7263 0.7246 3.00 1.90 0.053 . 2 'five wavelength' 0.7263 0.7217 3.00 1.90 0.056 . 2 'five wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050 2 'five wavelength' 0.7251 0.7284 3.00 1.90 0.054 . 2 'five wavelength' 0.7251 0.7246 3.00 1.90 0.058 . 2 'five wavelength' 0.7251 0.7217 3.00 1.90 0.063 . 2 'five wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057 2 'five wavelength' 0.7284 0.7246 3.00 1.90 0.052 . 2 'five wavelength' 0.7284 0.7217 3.00 1.90 0.057 . 2 'five wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052 2 'five wavelength' 0.7246 0.7217 3.00 1.90 0.054 . 2 'five wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MAD_ratio.d_res_high _item_description.description ; The highest resolution for the interplanar spacing in the reflection data used for this comparison of Bijvoet differences. This is the smallest d value. ; _item.name '_phasing_MAD_ratio.d_res_high' _item.category_id phasing_MAD_ratio _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_ratio.d_res_low _item_description.description ; The lowest resolution for the interplanar spacing in the reflection data used for this comparison of Bijvoet differences. This is the largest d value. ; _item.name '_phasing_MAD_ratio.d_res_low' _item.category_id phasing_MAD_ratio _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_ratio.expt_id _item_description.description ; This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. ; _item.name '_phasing_MAD_ratio.expt_id' _item.mandatory_code yes save_ save__phasing_MAD_ratio.clust_id _item_description.description ; This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category. ; _item.name '_phasing_MAD_ratio.clust_id' _item.mandatory_code yes save_ save__phasing_MAD_ratio.ratio_one_wl _item_description.description ; The root mean square Bijvoet difference at one wavelength for all reflections. ; _item.name '_phasing_MAD_ratio.ratio_one_wl' _item.category_id phasing_MAD_ratio _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_ratio.ratio_one_wl_centric _item_description.description ; The root mean square Bijvoet difference at one wavelength for centric reflections. This would be equal to zero for perfect data, and thus serves as an estimate of the noise in the anomalous signals. ; _item.name '_phasing_MAD_ratio.ratio_one_wl_centric' _item.category_id phasing_MAD_ratio _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_ratio.ratio_two_wl _item_description.description ; The root mean square dispersive Bijvoet difference between to wavelengths for all reflections. ; _item.name '_phasing_MAD_ratio.ratio_two_wl' _item.category_id phasing_MAD_ratio _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_ratio.wavelength_1 _item_description.description ; This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category. ; _item.name '_phasing_MAD_ratio.wavelength_1' _item.mandatory_code yes save_ save__phasing_MAD_ratio.wavelength_2 _item_description.description ; This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category. ; _item.name '_phasing_MAD_ratio.wavelength_2' _item.mandatory_code yes save_ ##################### ## PHASING_MAD_SET ## ##################### save_PHASING_MAD_SET _category.description ; Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment. ; _category.id phasing_MAD_set _category.mandatory_code no _category_key.name '_phasing_MAD_set.expt_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Shapiro et al. Nature 374: 327-337 (1995) ; ; loop_ _phasing_MAD_set.expt_id _phasing_MAD_set.clust_id _phasing_MAD_set.set_id _phasing_MAD_set.wavelength _phasing_MAD_set.wavelength_details _phasing_MAD_set.d_res_low _phasing_MAD_set.d_res_high _phasing_MAD_set.f_prime _phasing_MAD_set.f_double_prime 1 'four wavelength' aa 1.4013 'pre-edge' 20.00 3.00 -12.48 3.80 1 'four wavelength' bb 1.3857 'peak' 20.00 3.00 -31.22 17.20 1 'four wavelength' cc 1.3852 'edge' 20.00 3.00 -13.97 29.17 1 'four wavelength' dd 1.3847 'remote' 20.00 3.00 -6.67 17.34 1 'five wavelength' ee 1.3857 'ascending edge' 20.00 3.00 -28.33 14.84 1 'five wavelength' ff 1.3852 'peak' 20.00 3.00 -21.50 30.23 1 'five wavelength' gg 1.3847 'descending edge' 20.00 3.00 -10.71 20.35 1 'five wavelength' hh 1.3784 'remote 1' 20.00 3.00 -14.45 11.84 1 'five wavelength' ii 1.2862 'remote 2' 20.00 3.00 -9.03 9.01 2 'five wavelength' jj 0.7263 'pre-edge' 15.00 1.90 -21.10 4.08 2 'five wavelength' kk 0.7251 'edge' 15.00 1.90 -34.72 7.92 2 'five wavelength' ll 0.7248 'peak' 15.00 1.90 -24.87 10.30 2 'five wavelength' mm 0.7246 'descending edge' 15.00 1.90 -17.43 9.62 2 'five wavelength' nn 0.7217 'remote' 15.00 1.90 -13.26 8.40 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MAD_set.clust_id _item_description.description ; This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category. ; _item.name '_phasing_MAD_set.clust_id' _item.mandatory_code yes save_ save__phasing_MAD_set.d_res_high _item_description.description ; The highest resolution for the interplanar spacing in the reflection data used for this set of data. This is the smallest d value. ; _item.name '_phasing_MAD_set.d_res_high' _item.category_id phasing_MAD_set _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_set.d_res_low _item_description.description ; The lowest resolution for the interplanar spacing in the reflection data used for this set of data. This is the largest d value. ; _item.name '_phasing_MAD_set.d_res_low' _item.category_id phasing_MAD_set _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_set.expt_id _item_description.description ; This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. ; _item.name '_phasing_MAD_set.expt_id' _item.mandatory_code yes save_ save__phasing_MAD_set.f_double_prime _item_description.description ; The f'' component of the anomalous scattering factor for this wavelength. ; _item.name '_phasing_MAD_set.f_double_prime' _item.category_id phasing_MAD_set _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_set.f_prime _item_description.description ; The f' component of the anomalous scattering factor for this wavelength. ; _item.name '_phasing_MAD_set.f_prime' _item.category_id phasing_MAD_set _item.mandatory_code no _item_type.code float save_ save__phasing_MAD_set.set_id _item_description.description ; This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; _item.name '_phasing_MAD_set.set_id' _item.mandatory_code yes save_ save__phasing_MAD_set.wavelength _item_description.description ; The wavelength at which this data set was measured. ; loop_ _item.name _item.category_id _item.mandatory_code '_phasing_MAD_set.wavelength' phasing_MAD_set yes '_phasing_MAD_ratio.wavelength_1' phasing_MAD_ratio yes '_phasing_MAD_ratio.wavelength_2' phasing_MAD_ratio yes loop_ _item_linked.child_name _item_linked.parent_name '_phasing_MAD_ratio.wavelength_1' '_phasing_MAD_set.wavelength' '_phasing_MAD_ratio.wavelength_2' '_phasing_MAD_set.wavelength' _item_type.code float save_ save__phasing_MAD_set.wavelength_details _item_description.description ; A descriptor for this wavelength in this cluster of data sets. ; _item.name '_phasing_MAD_set.wavelength_details' _item.category_id phasing_MAD_set _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'peak' 'remote' 'ascending edge' save_ ################# ## PHASING_MIR ## ################# save_PHASING_MIR _category.description ; Data items in the PHASING_MIR category record details about the phasing of the structure, when methods involving isomorphous replacement are involved. All isomorphous based techniques are subsumed in this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR), single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). ; _category.id phasing_mir _category.mandatory_code no _category_key.name '_phasing_mir.entry_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Zanotti et al., JBC 268: 10728-10738 (1993) ; ; _phasing_mir.method ; Standard phase refinement (Blow and Crick, 1959) ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_mir.details _item_description.description ; A description of special aspects of the isomorphous phasing. ; _item.name '_phasing_mir.details' _item.category_id phasing_mir _item.mandatory_code no _item_type.code text save_ save__phasing_mir.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_phasing_mir.entry_id' _item.mandatory_code yes save_ save__phasing_mir.method _item_description.description ; A description of the MIR phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. Rather this data item should be used to describe significant methodological options used within the MIR phasing program. ; _item.name '_phasing_mir.method' _item.category_id phasing_mir _item.mandatory_code no _item_type.code text save_ ##################### ## PHASING_MIR_DER ## ##################### save_PHASING_MIR_DER _category.description ; Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via _phasing_MIR_der.der_set_id and _phasing_MIR_der.native_set_id. ; _category.id phasing_MIR_der _category.mandatory_code no _category_key.name '_phasing_MIR_der.id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Zanotti et al., JBC 268: 10728-10738 (1993) ; ; loop_ _phasing_MIR_der.id _phasing_MIR_der.number_of_sites _phasing_MIR_der.details KAu(CN)2 3 'major site interpreted in difference Patterson' K2HgI4 6 'sites found in cross-difference Fourier' K3IrCl6 2 'sites found in cross-difference Fourier' All 11 'data for all three derivatives combined' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MIR_der.d_res_high _item_description.description ; The highest resolution for the interplanar spacing in the reflection data used for this derivative. This is the smallest d value. ; _item.name '_phasing_MIR_der.d_res_high' _item.category_id phasing_MIR_der _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der.d_res_low _item_description.description ; The lowest resolution for the interplanar spacing in the reflection data used for this derivative. This is the highest d value. ; _item.name '_phasing_MIR_der.d_res_low' _item.category_id phasing_MIR_der _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der.der_set_id _item_description.description ; The data set that was treated as the derivative in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; _item.name '_phasing_MIR_der.der_set_id' _item.mandatory_code yes save_ save__phasing_MIR_der.details _item_description.description ; A description of special aspects of this derivative, its data, its solution, or its use in phasing. ; _item.name '_phasing_MIR_der.details' _item.category_id phasing_MIR_der _item.mandatory_code no _item_type.code text save_ save__phasing_MIR_der.id _item_description.description ; The value of _phasing_MIR_der.id must uniquely identify a record in the PHASING_MIR_DER list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_phasing_MIR_der.id' phasing_MIR_der yes '_phasing_MIR_der_refln.der_id' phasing_MIR_der_refln yes '_phasing_MIR_der_shell.der_id' phasing_MIR_der_shell yes '_phasing_MIR_der_site.der_id' phasing_MIR_der_site yes loop_ _item_linked.child_name _item_linked.parent_name '_phasing_MIR_der_refln.der_id' '_phasing_MIR_der.id' '_phasing_MIR_der_shell.der_id' '_phasing_MIR_der.id' '_phasing_MIR_der_site.der_id' '_phasing_MIR_der.id' _item_type.code line loop_ _item_examples.case 'KAu(CN)2' 'K2HgI4_anom' 'K2HgI4_iso' save_ save__phasing_MIR_der.native_set_id _item_description.description ; The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; _item.name '_phasing_MIR_der.native_set_id' _item.mandatory_code yes save_ save__phasing_MIR_der.number_of_sites _item_description.description ; The number of heavy atom sites in this derivative. ; _item.name '_phasing_MIR_der.number_of_sites' _item.category_id phasing_MIR_der _item.mandatory_code no _item_type.code int save_ save__phasing_MIR_der.reflns_criteria _item_description.description ; Criteria used to limit the reflections used in the phasing calculations. ; _item.name '_phasing_MIR_der.reflns_criteria' _item.category_id phasing_MIR_der _item.mandatory_code no _item_type.code text _item_examples.case '> 4 \s(I)' save_ ########################### ## PHASING_MIR_DER_REFLN ## ########################### save_PHASING_MIR_DER_REFLN _category.description ; Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_refln.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessary equate with a data set; see the definition of the PHASING_MIR_DER dategory for a more thorough discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will already have been given in the PHASING_SET_REFLN category. However, these items may also be listed here for completeness, if desired. ; _category.id phasing_MIR_der_refln _category.mandatory_code no loop_ _category_key.name '_phasing_MIR_der_refln.index_h' '_phasing_MIR_der_refln.index_k' '_phasing_MIR_der_refln.index_l' '_phasing_MIR_der_refln.der_id' '_phasing_MIR_der_refln.set_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on laboratory records for (6,1,25) reflection obtained for a Hg/Pt derivative of protein NS1. ; ; _phasing_MIR_der_refln.index_h 6 _phasing_MIR_der_refln.index_k 1 _phasing_MIR_der_refln.index_l 25 _phasing_MIR_der_refln.der_id HGPT1 _phasing_MIR_der_refln.set_id 'NS1-96' _phasing_MIR_der_refln.F_calc_au 106.66 _phasing_MIR_der_refln.F_meas_au 204.67 _phasing_MIR_der_refln.F_meas_sigma 6.21 _phasing_MIR_der_refln.HL_A_iso -3.15 _phasing_MIR_der_refln.HL_B_iso -0.76 _phasing_MIR_der_refln.HL_C_iso 0.65 _phasing_MIR_der_refln.HL_D_iso 0.23 _phasing_MIR_der_refln.phase_calc 194.48 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MIR_der_refln.der_id _item_description.description ; This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. ; _item.name '_phasing_MIR_der_refln.der_id' _item.mandatory_code yes save_ save__phasing_MIR_der_refln.F_calc _item_description.description ; The calculated value of the structure factor for this derivative, in electrons. ; _item.name '_phasing_MIR_der_refln.F_calc' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_related.related_name '_phasing_MIR_der_refln.F_calc_au' _item_related.function_code conversion_arbitrary _item_type.code float _item_units.code electrons save_ save__phasing_MIR_der_refln.F_calc_au _item_description.description ; The calculated value of the structure factor for this derivative, in arbitrary units. ; _item.name '_phasing_MIR_der_refln.F_calc_au' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_related.related_name '_phasing_MIR_der_refln.F_calc' _item_related.function_code conversion_arbitrary _item_type.code float _item_units.code arbitrary save_ save__phasing_MIR_der_refln.F_meas _item_description.description ; The measured value of the structure factor for this derivative, in electrons. ; _item.name '_phasing_MIR_der_refln.F_meas' _item.category_id phasing_MIR_der_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_MIR_der_refln.F_meas_sigma' associated_esd '_phasing_MIR_der_refln.F_meas_au' conversion_arbitrary _item_type.code float _item_type_conditions.code esd _item_units.code electrons save_ save__phasing_MIR_der_refln.F_meas_au _item_description.description ; The measured value of the structure factor for this derivative, in arbitrary units. ; _item.name '_phasing_MIR_der_refln.F_meas_au' _item.category_id phasing_MIR_der_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_MIR_der_refln.F_meas_sigma_au' associated_esd '_phasing_MIR_der_refln.F_meas' conversion_arbitrary _item_type.code float _item_type_conditions.code esd _item_units.code arbitrary save_ save__phasing_MIR_der_refln.F_meas_sigma _item_description.description ; The estimated standard deviation of _phasing_MIR_der_refln.F_meas, in electrons. ; _item.name '_phasing_MIR_der_refln.F_meas_sigma' _item.category_id phasing_MIR_der_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_MIR_der_refln.F_meas' associated_value '_phasing_MIR_der_refln.F_meas_sigma_au' conversion_arbitrary _item_type.code float _item_units.code electrons save_ save__phasing_MIR_der_refln.F_meas_sigma_au _item_description.description ; The estimated standard deviation of _phasing_MIR_der_refln.F_meas_au, in arbitrary units. ; _item.name '_phasing_MIR_der_refln.F_meas_sigma_au' _item.category_id phasing_MIR_der_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_MIR_der_refln.F_meas_au' associated_value '_phasing_MIR_der_refln.F_meas_sigma' conversion_arbitrary _item_type.code float _item_units.code arbitrary save_ save__phasing_MIR_der_refln.HL_A_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model alphah~calc~ = the calculated phase from the heavy atom model ; _item.name '_phasing_MIR_der_refln.HL_A_iso' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_type.code float save_ save__phasing_MIR_der_refln.HL_B_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model alphah~calc~ = the phase calculated from the heavy atom model ; _item.name '_phasing_MIR_der_refln.HL_B_iso' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_type.code float save_ save__phasing_MIR_der_refln.HL_C_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model alphah~calc~ = the phase calculated from the heavy atom model ; _item.name '_phasing_MIR_der_refln.HL_C_iso' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_type.code float save_ save__phasing_MIR_der_refln.HL_D_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ---------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model alphah~calc~ = the phase calculated from the heavy atom model ; _item.name '_phasing_MIR_der_refln.HL_D_iso' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_type.code float save_ save__phasing_MIR_der_refln.index_h _item_description.description ; Miller index h of the reflection. ; _item.name '_phasing_MIR_der_refln.index_h' _item.category_id phasing_MIR_der_refln _item.mandatory_code yes loop_ _item_dependent.dependent_name '_phasing_MIR_der_refln.index_k' '_phasing_MIR_der_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__phasing_MIR_der_refln.index_k _item_description.description ; Miller index k of the reflection. ; _item.name '_phasing_MIR_der_refln.index_k' _item.category_id phasing_MIR_der_refln _item.mandatory_code yes loop_ _item_dependent.dependent_name '_phasing_MIR_der_refln.index_h' '_phasing_MIR_der_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__phasing_MIR_der_refln.index_l _item_description.description ; Miller index l of the reflection. ; _item.name '_phasing_MIR_der_refln.index_l' _item.category_id phasing_MIR_der_refln _item.mandatory_code yes loop_ _item_dependent.dependent_name '_phasing_MIR_der_refln.index_h' '_phasing_MIR_der_refln.index_k' _item_sub_category.id miller_index _item_type.code int save_ save__phasing_MIR_der_refln.phase_calc _item_description.description ; The calculated value of the structure-factor phase, based on the heavy atom model, for this derivative, in degrees. ; _item.name '_phasing_MIR_der_refln.phase_calc' _item.category_id phasing_MIR_der_refln _item.mandatory_code no _item_type.code float _item_units.code degrees save_ save__phasing_MIR_der_refln.set_id _item_description.description ; This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; _item.name '_phasing_MIR_der_refln.set_id' _item.mandatory_code yes save_ ########################### ## PHASING_MIR_DER_SHELL ## ########################### save_PHASING_MIR_DER_SHELL _category.description ; Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessary equate with a data set; see the definition of the PHASING_MIR_DER dategory for a more thorough discussion of the meaning of derivative.) ; _category.id phasing_MIR_der_shell _category.mandatory_code no loop_ _category_key.name '_phasing_MIR_der_shell.der_id' '_phasing_MIR_der_shell.d_res_low' '_phasing_MIR_der_shell.d_res_high' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Zanotti et al., JBC 268: 10728-10738 (1993) made up arbitrary low-resolution limit ; ; loop_ _phasing_MIR_der_shell.der_id _phasing_MIR_der_shell.d_res_low _phasing_MIR_der_shell.d_res_high _phasing_MIR_der_shell.ha_ampl _phasing_MIR_der_shell.loc KAu(CN)2 15.0 8.3 54 26 KAu(CN)2 8.3 6.4 54 20 KAu(CN)2 6.4 5.2 50 20 KAu(CN)2 5.2 4.4 44 23 KAu(CN)2 4.4 3.8 39 23 KAu(CN)2 3.8 3.4 33 21 KAu(CN)2 3.4 3.0 28 17 KAu(CN)2 15.0 3.0 38 21 K2HgI4 15.0 8.3 149 87 K2HgI4 8.3 6.4 121 73 K2HgI4 6.4 5.2 95 61 K2HgI4 5.2 4.4 80 60 K2HgI4 4.4 3.8 73 63 K2HgI4 3.8 3.4 68 57 K2HgI4 3.4 3.0 63 46 K2HgI4 15.0 3.0 79 58 K3IrCl6 15.0 8.3 33 27 K3IrCl6 8.3 6.4 40 23 K3IrCl6 6.4 5.2 31 22 K3IrCl6 5.2 4.4 27 23 K3IrCl6 4.4 3.8 22 23 K3IrCl6 3.8 3.4 19 20 K3IrCl6 3.4 3.0 16 20 K3IrCl6 15.0 3.0 23 21 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MIR_der_shell.d_res_high _item_description.description ; The highest resolution for the interplanar spacing in the reflection data for this derivative in this shell. This is the smallest d value. ; _item.name '_phasing_MIR_der_shell.d_res_high' _item.category_id phasing_MIR_der_shell _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der_shell.d_res_low _item_description.description ; The lowest resolution for the interplanar spacing in the reflection data for this derivative in this shell. This is the highest d value. ; _item.name '_phasing_MIR_der_shell.d_res_low' _item.category_id phasing_MIR_der_shell _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der_shell.der_id _item_description.description ; This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. ; _item.name '_phasing_MIR_der_shell.der_id' _item.mandatory_code yes save_ save__phasing_MIR_der_shell.fom _item_description.description ; The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that phase angle a is correct int is taken over the range alpha = 0 to 2 pi. ; _item.name '_phasing_MIR_der_shell.fom' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_der_shell.ha_ampl _item_description.description ; The mean heavy-atom amplitude for reflections in this derivative in this shell. ; _item.name '_phasing_MIR_der_shell.ha_ampl' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_der_shell.loc _item_description.description ; The mean lack-of-closure error loc for reflections in this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative sum is taken over the specified reflections ; _item.name '_phasing_MIR_der_shell.loc' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_der_shell.phase _item_description.description ; The mean of the phase values for reflections in this derivative in this shell. ; _item.name '_phasing_MIR_der_shell.phase' _item.category_id phasing_MIR_der_shell _item.mandatory_code no _item_type.code float save_ save__phasing_MIR_der_shell.power _item_description.description ; The mean phasing power P for reflections in this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model sum is taken over the specified reflections ; _item.name '_phasing_MIR_der_shell.power' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_der_shell.R_cullis _item_description.description ; Residual factor R~cullis~ for centric reflections in this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. Roy. Soc. A265, 15-38. ; _item.name '_phasing_MIR_der_shell.R_cullis' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_der_shell.R_kraut _item_description.description ; Residual factor R~kraut~ for general reflections in this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl. Acad. Sci. USA, 48, 1417-14??. ; _item.name '_phasing_MIR_der_shell.R_kraut' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_der_shell.reflns _item_description.description ; The number of reflections in this shell. ; _item.name '_phasing_MIR_der_shell.reflns' _item.category_id phasing_MIR_der_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ ########################## ## PHASING_MIR_DER_SITE ## ########################## save_PHASING_MIR_DER_SITE _category.description ; Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_site.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessary equate with a data set; see the definition of the PHASING_MIR_DER dategory for a more thorough discussion of the meaning of derivative.) ; _category.id phasing_MIR_der_site _category.mandatory_code no loop_ _category_key.name '_phasing_MIR_der_site.der_id' '_phasing_MIR_der_site.id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Zanotti et al., JBC 268: 10728-10738 (1993) with occupancies converted from electrons to fractional ; ; loop_ _phasing_MIR_der_site.der_id _phasing_MIR_der_site.id _phasing_MIR_der_site.atom_type_symbol _phasing_MIR_der_site.occupancy _phasing_MIR_der_site.fract_x _phasing_MIR_der_site.fract_y _phasing_MIR_der_site.fract_z _phasing_MIR_der_site.B_iso KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0 KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9 KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7 K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7 K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7 K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2 K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7 K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4 K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9 K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8 K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MIR_der_site.atom_type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy atom data; in some cases this is the scattering factor to the single heavy atom, in others these are the scattering factors for an atomic cluster. ; _item.name '_phasing_MIR_der_site.atom_type_symbol' _item.mandatory_code yes save_ save__phasing_MIR_der_site.B_iso _item_description.description ; Isotropic temperature factor for this heavy-atom site in this derivative. ; _item.name '_phasing_MIR_der_site.B_iso' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_related.related_name '_phasing_MIR_der_site.B_iso_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__phasing_MIR_der_site.B_iso_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.B_iso. ; _item.name '_phasing_MIR_der_site.B_iso_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_phasing_MIR_der_site.B_iso' _item_related.function_code associated_value _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der_site.Cartn_x _item_description.description ; The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_phasing_MIR_der_site.Cartn_x' _item.category_id phasing_MIR_der_site _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.Cartn_y' '_phasing_MIR_der_site.Cartn_z' _item_related.related_name '_phasing_MIR_der_site.Cartn_x_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__phasing_MIR_der_site.Cartn_x_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.Cartn_x. ; _item.name '_phasing_MIR_der_site.Cartn_x_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.Cartn_y_esd' '_phasing_MIR_der_site.Cartn_z_esd' _item_related.related_name '_phasing_MIR_der_site.Cartn_x' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der_site.Cartn_y _item_description.description ; The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_phasing_MIR_der_site.Cartn_y' _item.category_id phasing_MIR_der_site _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.Cartn_x' '_phasing_MIR_der_site.Cartn_z' _item_related.related_name '_phasing_MIR_der_site.Cartn_y_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__phasing_MIR_der_site.Cartn_y_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.Cartn_y. ; _item.name '_phasing_MIR_der_site.Cartn_y_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.Cartn_x_esd' '_phasing_MIR_der_site.Cartn_z_esd' _item_related.related_name '_phasing_MIR_der_site.Cartn_y' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der_site.Cartn_z _item_description.description ; The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_phasing_MIR_der_site.Cartn_z' _item.category_id phasing_MIR_der_site _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.Cartn_x' '_phasing_MIR_der_site.Cartn_y' _item_related.related_name '_phasing_MIR_der_site.Cartn_z_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__phasing_MIR_der_site.Cartn_z_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.Cartn_z. ; _item.name '_phasing_MIR_der_site.Cartn_z_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.Cartn_x_esd' '_phasing_MIR_der_site.Cartn_y_esd' _item_related.related_name '_phasing_MIR_der_site.Cartn_z' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_der_site.der_id _item_description.description ; This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. ; _item.name '_phasing_MIR_der_site.der_id' _item.mandatory_code yes save_ save__phasing_MIR_der_site.details _item_description.description ; A description of special aspects of the derivative site. ; _item.name '_phasing_MIR_der_site.details' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'binds to His 117' 'minor site obtained from difference Fourier' 'same as site 2 in the K2HgI4 derivative' save_ save__phasing_MIR_der_site.fract_x _item_description.description ; The x coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_a. ; _item.name '_phasing_MIR_der_site.fract_x' _item.category_id phasing_MIR_der_site _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.fract_y' '_phasing_MIR_der_site.fract_z' _item_related.related_name '_phasing_MIR_der_site.fract_x_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__phasing_MIR_der_site.fract_x_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.fract_x. ; _item.name '_phasing_MIR_der_site.fract_x_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.fract_y_esd' '_phasing_MIR_der_site.fract_z_esd' _item_related.related_name '_phasing_MIR_der_site.fract_x' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__phasing_MIR_der_site.fract_y _item_description.description ; The y coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_b. ; _item.name '_phasing_MIR_der_site.fract_y' _item.category_id phasing_MIR_der_site _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.fract_x' '_phasing_MIR_der_site.fract_z' _item_related.related_name '_phasing_MIR_der_site.fract_y_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__phasing_MIR_der_site.fract_y_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.fract_y. ; _item.name '_phasing_MIR_der_site.fract_y_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.fract_x_esd' '_phasing_MIR_der_site.fract_z_esd' _item_related.related_name '_phasing_MIR_der_site.fract_y' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__phasing_MIR_der_site.fract_z _item_description.description ; The z coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_c. ; _item.name '_phasing_MIR_der_site.fract_z' _item.category_id phasing_MIR_der_site _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.fract_x' '_phasing_MIR_der_site.fract_y' _item_related.related_name '_phasing_MIR_der_site.fract_z_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__phasing_MIR_der_site.fract_z_esd _item_description.description ; The estimated standard deviation of _phasing_MIR_der_site.fract_z. ; _item.name '_phasing_MIR_der_site.fract_z_esd' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 0.0 loop_ _item_dependent.dependent_name '_phasing_MIR_der_site.fract_x_esd' '_phasing_MIR_der_site.fract_y_esd' _item_related.related_name '_phasing_MIR_der_site.fract_z' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__phasing_MIR_der_site.id _item_description.description ; The value of _phasing_MIR_der_site.id must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. Note that this item need not be a number; it can be any unique identifier. ; _item.name '_phasing_MIR_der_site.id' _item.category_id phasing_MIR_der_site _item.mandatory_code yes _item_type.code code save_ save__phasing_MIR_der_site.occupancy _item_description.description ; The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. ; _item.name '_phasing_MIR_der_site.occupancy' _item.category_id phasing_MIR_der_site _item.mandatory_code no _item_default.value 1.0 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ ####################### ## PHASING_MIR_SHELL ## ####################### save_PHASING_MIR_SHELL _category.description ; Data items in the PHASING_MIR_SHELL category record details broken down into shells of resolution, when the phasing method involves isomorphous replacement. ; _category.id phasing_MIR_shell _category.mandatory_code no loop_ _category_key.name '_phasing_MIR_shell.d_res_low' '_phasing_MIR_shell.d_res_high' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on Zanotti et al., JBC 268: 10728-10738 (1993) made up arbitrary low-resolution limit ; ; loop_ _phasing_MIR_shell.d_res_low _phasing_MIR_shell.d_res_high _phasing_MIR_shell.reflns _phasing_MIR_shell.fom 15.0 8.3 80 0.69 8.3 6.4 184 0.73 6.4 5.2 288 0.72 5.2 4.4 406 0.65 4.4 3.8 554 0.54 3.8 3.4 730 0.53 3.4 3.0 939 0.50 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_MIR_shell.d_res_high _item_description.description ; The highest resolution for the interplanar spacing in the reflection data in this shell. This is the smallest d value. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low. ; _item.name '_phasing_MIR_shell.d_res_high' _item.category_id phasing_MIR_shell _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_shell.d_res_low _item_description.description ; The lowest resolution for the interplanar spacing in the reflection data in this shell. This is the largest d value. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low. ; _item.name '_phasing_MIR_shell.d_res_low' _item.category_id phasing_MIR_shell _item.mandatory_code yes loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_MIR_shell.fom _item_description.description ; The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that phase angle a is correct int is taken over the range alpha = 0 to 2 pi. ; _item.name '_phasing_MIR_shell.fom' _item.category_id phasing_MIR_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_shell.loc _item_description.description ; The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative sum is taken over the specified reflections ; _item.name '_phasing_MIR_shell.loc' _item.category_id phasing_MIR_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_shell.mean_phase _item_description.description ; The mean of the phase values for all reflections in this shell. ; _item.name '_phasing_MIR_shell.mean_phase' _item.category_id phasing_MIR_shell _item.mandatory_code no _item_type.code float save_ save__phasing_MIR_shell.power _item_description.description ; The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model sum is taken over the specified reflections ; _item.name '_phasing_MIR_shell.power' _item.category_id phasing_MIR_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_shell.R_cullis _item_description.description ; Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure factor amplitude of the native Fph~obs~ = the observed structure factor amplitude of the derivative Fh~calc~ = the calculated structure factor amplitude from the heavy atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. Roy. Soc. A265, 15-38. ; _item.name '_phasing_MIR_shell.R_cullis' _item.category_id phasing_MIR_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_shell.R_kraut _item_description.description ; Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure factor amplitude of the derivative Fph~calc~ = the calculated structure factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl. Acad. Sci. USA, 48, 1417-14??. ; _item.name '_phasing_MIR_shell.R_kraut' _item.category_id phasing_MIR_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float save_ save__phasing_MIR_shell.reflns _item_description.description ; The number of reflections in this shell. ; _item.name '_phasing_MIR_shell.reflns' _item.category_id phasing_MIR_shell _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ ################# ## PHASING_SET ## ################# save_PHASING_SET _category.description ; Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multi-wavelength calculation. This category establishes identifiers for each data set, and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature, etc.) This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If it is deemed desirable to archive all possible experimental information for each data set (raw data sets, crystal growth conditions, etc.) those data items should be recorded in a separate data block. ; _category.id phasing_set _category.mandatory_code no _category_key.name '_phasing_set.id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on laboratory records for a Hg/Pt derivative of protein NS1. ; ; _phasing_set.id 'NS1-96' _phasing_set.cell_angle_alpha 90.0 _phasing_set.cell_angle_beta 90.0 _phasing_set.cell_angle_gamma 90.0 _phasing_set.cell_length_a 38.63 _phasing_set.cell_length_b 38.63 _phasing_set.cell_length_c 82.88 _phasing_set.radiation_wavelength 1.5145 _phasing_set.detector_type 'image plate' _phasing_set.detector_specific 'RXII' ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_set.cell_angle_alpha _item_description.description ; Unit-cell angle alpha in degrees of the data set. ; _item.name '_phasing_set.cell_angle_alpha' _item.category_id phasing_set _item.mandatory_code no _item_default.value 90.0 loop_ _item_dependent.dependent_name '_phasing_set.cell_angle_beta' '_phasing_set.cell_angle_gamma' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_sub_category.id cell_angle _item_type.code float _item_units.code degrees save_ save__phasing_set.cell_angle_beta _item_description.description ; Unit-cell angle beta in degrees of the data set. ; _item.name '_phasing_set.cell_angle_beta' _item.category_id phasing_set _item.mandatory_code no _item_default.value 90.0 loop_ _item_dependent.dependent_name '_phasing_set.cell_angle_alpha' '_phasing_set.cell_angle_gamma' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_sub_category.id cell_angle _item_type.code float _item_units.code degrees save_ save__phasing_set.cell_angle_gamma _item_description.description ; Unit-cell angle gamma in degrees of the data set. ; _item.name '_phasing_set.cell_angle_gamma' _item.category_id phasing_set _item.mandatory_code no _item_default.value 90.0 loop_ _item_dependent.dependent_name '_phasing_set.cell_angle_alpha' '_phasing_set.cell_angle_beta' loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 _item_sub_category.id cell_angle _item_type.code float _item_units.code degrees save_ save__phasing_set.cell_length_a _item_description.description ; Unit-cell length a corresponding to the data set. ; _item.name '_phasing_set.cell_length_a' _item.category_id phasing_set _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_set.cell_length_b' '_phasing_set.cell_length_c' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_sub_category.id cell_length _item_type.code float _item_units.code angstroms save_ save__phasing_set.cell_length_b _item_description.description ; Unit-cell length b corresponding to the data set. ; _item.name '_phasing_set.cell_length_b' _item.category_id phasing_set _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_set.cell_length_a' '_phasing_set.cell_length_c' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_sub_category.id cell_length _item_type.code float _item_units.code angstroms save_ save__phasing_set.cell_length_c _item_description.description ; Unit-cell length c corresponding to the data set. ; _item.name '_phasing_set.cell_length_c' _item.category_id phasing_set _item.mandatory_code no loop_ _item_dependent.dependent_name '_phasing_set.cell_length_a' '_phasing_set.cell_length_b' loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_sub_category.id cell_length _item_type.code float _item_units.code angstroms save_ save__phasing_set.detector_specific _item_description.description ; The particular radiation detector. In general this will be a manufacturer, description, model number or some combination of these. ; _item.name '_phasing_set.detector_specific' _item.category_id phasing_set _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Siemens model x' 'Kodak XG' 'MAR Research model y' save_ save__phasing_set.detector_type _item_description.description ; The general class of the radiation detector. ; _item.name '_phasing_set.detector_type' _item.category_id phasing_set _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'multiwire' 'imaging plate' 'CCD' 'film' save_ save__phasing_set.id _item_description.description ; The value of _phasing_set.id must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier. ; loop_ _item.name _item.category_id _item.mandatory_code '_phasing_set.id' phasing_set yes '_phasing_set_refln.set_id' phasing_set_refln yes '_phasing_MAD_set.set_id' phasing_MAD_set yes '_phasing_MIR_der.der_set_id' phasing_MIR_der yes '_phasing_MIR_der.native_set_id' phasing_MIR_der yes '_phasing_MIR_der_refln.set_id' phasing_MIR_der_refln yes loop_ _item_linked.child_name _item_linked.parent_name '_phasing_set_refln.set_id' '_phasing_set.id' '_phasing_MAD_set.set_id' '_phasing_set.id' '_phasing_MIR_der.der_set_id' '_phasing_set.id' '_phasing_MIR_der.native_set_id' '_phasing_set.id' '_phasing_MIR_der_refln.set_id' '_phasing_set.id' _item_type.code line loop_ _item_examples.case 'KAu(CN)2' 'K2HgI4' save_ save__phasing_set.radiation_source_specific _item_description.description ; The particular source of radiation. In general this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources. ; _item.name '_phasing_set.radiation_source_specific' _item.category_id phasing_set _item.mandatory_code no _item_type.code text loop_ _item_examples.case 'Rigaku RU200' 'Philips fine focus Mo' 'NSLS beamline X8C' save_ save__phasing_set.radiation_wavelength _item_description.description ; The mean wavelength of radiation at which this data set was measured. ; _item.name '_phasing_set.radiation_wavelength' _item.category_id phasing_set _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__phasing_set.temp _item_description.description ; The temperature in kelvins at which the data set was measured. ; _item.name '_phasing_set.temp' _item.category_id phasing_set _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code kelvins save_ ####################### ## PHASING_SET_REFLN ## ####################### save_PHASING_SET_REFLN _category.description ; Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; _phasing_set_refln.set_id indicated the data set to which a given record corresponds. ; _category.id phasing_set_refln _category.mandatory_code no loop_ _category_key.name '_phasing_set_refln.index_h' '_phasing_set_refln.index_k' '_phasing_set_refln.index_l' '_phasing_set_refln.set_id' loop_ _category_group.id 'inclusive_group' 'phasing_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on laboratory records for a Hg/Pt derivative of protein NS1. The example is given for the (15,15,32) reflection. ; ; _phasing_set_refln.set_id 'NS1-96' _phasing_set_refln.index_h 15 _phasing_set_refln.index_k 15 _phasing_set_refln.index_l 32 _phasing_set_refln.F_meas_au 181.79 _phasing_set_refln.F_meas_sigma_au 3.72 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__phasing_set_refln.set_id _item_description.description ; This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; _item.name '_phasing_set_refln.set_id' _item.mandatory_code yes save_ save__phasing_set_refln.F_meas _item_description.description ; The measured value of the structure factor for this derivative, in electrons. ; _item.name '_phasing_set_refln.F_meas' _item.category_id phasing_set_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_set_refln.F_meas_sigma' associated_esd '_phasing_set_refln.F_meas_au' conversion_arbitrary _item_type.code float _item_type_conditions.code esd _item_units.code electrons save_ save__phasing_set_refln.F_meas_au _item_description.description ; The measured value of the structure factor for this derivative, in arbitrary units. ; _item.name '_phasing_set_refln.F_meas_au' _item.category_id phasing_set_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_set_refln.F_meas_sigma_au' associated_esd '_phasing_set_refln.F_meas' conversion_arbitrary _item_type.code float _item_type_conditions.code esd _item_units.code arbitrary save_ save__phasing_set_refln.F_meas_sigma _item_description.description ; The estimated standard deviation of _phasing_set_refln.F_meas, in electrons. ; _item.name '_phasing_set_refln.F_meas_sigma' _item.category_id phasing_set_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_set_refln.F_meas' associated_value '_phasing_set_refln.F_meas_sigma_au' conversion_arbitrary _item_type.code float _item_units.code electrons save_ save__phasing_set_refln.F_meas_sigma_au _item_description.description ; The estimated standard deviation of _phasing_set_refln.F_meas_au, in arbitrary units. ; _item.name '_phasing_set_refln.F_meas_sigma_au' _item.category_id phasing_set_refln _item.mandatory_code no loop_ _item_related.related_name _item_related.function_code '_phasing_set_refln.F_meas_au' associated_value '_phasing_set_refln.F_meas_sigma' conversion_arbitrary _item_type.code float _item_units.code arbitrary save_ save__phasing_set_refln.index_h _item_description.description ; Miller index h of the reflection. ; _item.name '_phasing_set_refln.index_h' _item.category_id phasing_set_refln _item.mandatory_code yes loop_ _item_dependent.dependent_name '_phasing_set_refln.index_k' '_phasing_set_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__phasing_set_refln.index_k _item_description.description ; Miller index k of the reflection. ; _item.name '_phasing_set_refln.index_k' _item.category_id phasing_set_refln _item.mandatory_code yes loop_ _item_dependent.dependent_name '_phasing_set_refln.index_h' '_phasing_set_refln.index_l' _item_sub_category.id miller_index _item_type.code int save_ save__phasing_set_refln.index_l _item_description.description ; Miller index l of the reflection. ; _item.name '_phasing_set_refln.index_l' _item.category_id phasing_set_refln _item.mandatory_code yes loop_ _item_dependent.dependent_name '_phasing_set_refln.index_h' '_phasing_set_refln.index_k' _item_sub_category.id miller_index _item_type.code int save_ ########## ## PUBL ## ########## save_PUBL _category.description ; Data items in the PUBL category are used when submitting a manuscript for publication. ; _category.id publ _category.mandatory_code no _category_key.name '_publ.entry_id' loop_ _category_group.id 'inclusive_group' 'iucr_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _publ.section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one ; _publ.section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [(1996). Acta Cryst. C52, 1525-1527. ; ; _publ_section_title ; Hemiasterlin Methyl Ester ; _publ_section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__publ.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_publ.entry_id' _item.mandatory_code yes save_ save__publ.contact_author _item_description.description ; The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ_contact_author_name and _publ_contact_author_address. ; _item.name '_publ.contact_author' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_author' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; save_ save__publ.contact_author_address _item_description.description ; The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _item.name '_publ.contact_author_address' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_author_address' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; save_ save__publ.contact_author_email _item_description.description ; Email address in a form recognisable to international networks. ; _item.name '_publ.contact_author_email' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_author_email' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'name@host.domain.country' 'uur5@banjo.bitnet' save_ save__publ.contact_author_fax _item_description.description ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; _item.name '_publ.contact_author_fax' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_author_fax' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case '12(34)9477330' '12()349477330' save_ save__publ.contact_author_name _item_description.description ; The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; _item.name '_publ.contact_author_name' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_author_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Professor George Ferguson ; save_ save__publ.contact_author_phone _item_description.description ; Telephone number of the author submitting the manuscript and data block. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; _item.name '_publ.contact_author_phone' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_author_phone' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case '12(34)9477330' '12()349477330' '12(34)9477330x5543' save_ save__publ.contact_letter _item_description.description ; A letter submitted to the journal editor by the contact author. ; _item.name '_publ.contact_letter' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_contact_letter' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.manuscript_creation _item_description.description ; A description of the word processor package and computer used to create the word processed manuscript stored as _publ_manuscript_processed. ; _item.name '_publ.manuscript_creation' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_manuscript_creation' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'Tex file created by FrameMaker on a Sun 3/280' save_ save__publ.manuscript_processed _item_description.description ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ_manuscript_creation. ; _item.name '_publ.manuscript_processed' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_manuscript_processed' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.manuscript_text _item_description.description ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; _item.name '_publ.manuscript_text' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_manuscript_text' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.requested_category _item_description.description ; The category of paper submitted. For submission to Acta Crystallographica Section C, ONLY those codes indicated for use with that journal should be used. ; _item.name '_publ.requested_category' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_requested_category' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value FA _item_type.code line loop_ _item_enumeration.value _item_enumeration.detail FA 'Full article' FI 'Full submission - inorganic (Acta C)' FO 'Full submission - organic (Acta C)' FM 'Full submission - metal-organic (Acta C)' CI 'CIF-access paper - inorganic (Acta C)' CO 'CIF-access paper - organic (Acta C)' CM 'CIF-access paper - metal-organic (Acta C)' AD 'Addenda & Errata (Acta C)' SC 'Short Communication' save_ save__publ.requested_coeditor_name _item_description.description ; The name of the Co-editor whom the authors would like to process the submitted manuscript. ; _item.name '_publ.requested_coeditor_name' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_requested_coeditor_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__publ.requested_journal _item_description.description ; The name of the journal to which the manuscript is being submitted. ; _item.name '_publ.requested_journal' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_requested_journal' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ save__publ.section_abstract _item_description.description ; The abstract section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_abstract' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_abstract' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_acknowledgements _item_description.description ; The acknowledgements section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_acknowledgements' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_acknowledgements' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_comment _item_description.description ; The comment section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_comment' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_comment' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_discussion _item_description.description ; The discussion section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_discussion' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_discussion' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_experimental _item_description.description ; The experimental section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. The _publ.section_exptl_prep, _publ.section_exptl_solution and _publ.section_exptl_refinement items are preferred for separating the chemical preparation, structure solution and refinement aspects of the experimental description. ; _item.name '_publ.section_experimental' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_experimental' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_exptl_prep _item_description.description ; The experimental preparation section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_exptl_prep' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_exptl_prep' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_exptl_refinement _item_description.description ; The experimental refinement section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_exptl_refinement' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_exptl_refinement' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_exptl_solution _item_description.description ; The experimental solution section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_exptl_solution' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_exptl_solution' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_figure_captions _item_description.description ; The figure captions section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_figure_captions' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_figure_captions' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_introduction _item_description.description ; The introduction section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_introduction' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_introduction' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_references _item_description.description ; The references section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_references' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_references' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_synopsis _item_description.description ; The synopsis section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_synopsis' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_synopsis' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_table_legends _item_description.description ; The table legends captions section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_table_legends' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_table_legends' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_title _item_description.description ; The title section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_title' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_title' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ.section_title_footnote _item_description.description ; The title footnote section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ_manuscript_processed. ; _item.name '_publ.section_title_footnote' _item.category_id publ _item.mandatory_code no _item_aliases.alias_name '_publ_section_title_footnote' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ ################# ## PUBL_AUTHOR ## ################# save_PUBL_AUTHOR _category.description ; Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication. ; _category.id publ_author _category.mandatory_code no _category_key.name '_publ_author.name' loop_ _category_group.id 'inclusive_group' 'iucr_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; loop_ _publ_author.name _publ_author.address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__publ_author.address _item_description.description ; The address of a publication author. If there is more than one author this is looped with _publ_author.name. ; _item.name '_publ_author.address' _item.category_id publ_author _item.mandatory_code no _item_aliases.alias_name '_publ_author_address' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Department Institute Street City and postcode COUNTRY ; save_ save__publ_author.footnote _item_description.description ; A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. ; _item.name '_publ_author.footnote' _item.category_id publ_author _item.mandatory_code no _item_aliases.alias_name '_publ_author_footnote' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'On leave from U. Western Australia' 'Also at Department of Biophysics' save_ save__publ_author.name _item_description.description ; The name of a publication author. If there are multiple authors they will be looped with _publ_author_address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. ; _item.name '_publ_author.name' _item.category_id publ_author _item.mandatory_code yes _item_aliases.alias_name '_publ_author_name' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case 'Bleary, Percival R.' 'O'Neil, F.K.' 'Van den Bossche, G.' 'Yang, D.-L.' 'Simonov, Yu.A' save_ ############### ## PUBL_BODY ## ############### save_PUBL_BODY _category.description ; Data items in the PUBL_BODY category permit labelling of different text sections within the body of a submitted paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _category.id publ_body _category.mandatory_code no loop_ _category_key.name '_publ_body.element' '_publ_body.label' loop_ _category_group.id 'inclusive_group' 'iucr_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on a paper by R. Restori & D. Schwarzenbach (1996), Acta Cryst. A52, 369-378. ; ; loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.format _publ_body.contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1) $ ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens (1996), Acta Cryst. A52, 397-407. ; ; loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__publ_body.contents _item_description.description ; A text section of a submitted paper. ; _item.name '_publ_body.contents' _item.category_id publ_body _item.mandatory_code no _item_aliases.alias_name '_publ_body_contents' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__publ_body.element _item_description.description ; The functional role of the associated text section. ; _item.name '_publ_body.element' _item.category_id publ_body _item.mandatory_code no _item_aliases.alias_name '_publ_body_element' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code loop_ _item_enumeration.value 'section' 'subsection' 'subsubsection' 'appendix' 'footnote' save_ save__publ_body.format _item_description.description ; Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. ; _item.name '_publ_body.format' _item.category_id publ_body _item.mandatory_code no _item_aliases.alias_name '_publ_body_format' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code loop_ _item_enumeration.value _item_enumeration.detail ascii 'no coding for special symbols' cif 'CIF convention' latex 'LaTeX' sgml 'SGML (ISO 8879)' tex 'TeX' troff 'troff or nroff' save_ save__publ_body.label _item_description.description ; Code identifying the section of text. ; _item.name '_publ_body.label' _item.category_id publ_body _item.mandatory_code no _item_aliases.alias_name '_publ_body_label' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code loop_ _category_examples.case '1' '1.1' '2.1.3' save_ save__publ_body.title _item_description.description ; Title of the associated section of text. ; _item.name '_publ_body.title' _item.category_id publ_body _item.mandatory_code no _item_aliases.alias_name '_publ_body_title' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ ########################## ## PUBL_MANUSCRIPT_INCL ## ########################## save_PUBL_MANUSCRIPT_INCL _category.description ; Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list employed by journal printing software. ; _category.id publ_manuscript_incl _category.mandatory_code no _category_key.name '_publ_manuscript_incl.entry_id' loop_ _category_group.id 'inclusive_group' 'iucr_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 4 - Example is completely hypothetical. ; ; _publ_manuscript_incl.entry_id 'EXAMHYPO' loop_ _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn '_atom_site_symmetry_multiplicity' 'to emphasise very special sites' yes '_chemical_compound_source' 'rare material from unusual source' yes '_reflns_d_resolution_high' 'the limited data is a problem here' yes '_crystal_magnetic_permeability' 'a new data quantity needed here' no ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__publ_manuscript_incl.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_publ_manuscript_incl.entry_id' _item.mandatory_code yes save_ save__publ_manuscript_incl.extra_defn _item_description.description ; Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not (flags are 'yes' or 'no'). ; _item.name '_publ_manuscript_incl.extra_defn' _item.category_id publ_manuscript_incl _item.mandatory_code no _item_aliases.alias_name '_publ_manuscript_incl_extra_defn' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_enumeration.value _item_enumeration.detail no 'not a standard CIF data name' n 'abbreviation for "no"' yes 'a standard CIF data name' y 'abbreviation for "yes"' save_ save__publ_manuscript_incl.extra_info _item_description.description ; A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. ; _item.name '_publ_manuscript_incl.extra_info' _item.category_id publ_manuscript_incl _item.mandatory_code no _item_aliases.alias_name '_publ_manuscript_incl_extra_info' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text loop_ _item_examples.case 'to emphasise very special sites' 'rare material from unusual source' 'the limited data is a problem here' 'a new data quantity needed here' save_ save__publ_manuscript_incl.extra_item _item_description.description ; Specifies the inclusion of specific data into a manuscript which is not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. ; _item.name '_publ_manuscript_incl.extra_item' _item.category_id publ_manuscript_incl _item.mandatory_code no _item_aliases.alias_name '_publ_manuscript_incl_extra_item' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line loop_ _item_examples.case '_atom_site_symmetry_multiplicity' '_chemical_compound_source' '_reflns_d_resolution_high' '_crystal_magnetic_permeability' save_ ############ ## REFINE ## ############ save_REFINE _category.description ; Data items in the REFINE category record details about the structure refinement parameters. ; _category.id refine _category.mandatory_code no _category_key.name '_refine.entry_id' loop_ _category_group.id 'inclusive_group' 'refine_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; ; _refine.entry_id '5HVP' _refine.ls_number_reflns_obs 12901 _refine.ls_number_restraints 6609 _refine.ls_number_parameters 7032 _refine.ls_R_Factor_obs 0.176 _refine.ls_weighting_scheme calc _refine.ls_weighting_details ; Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at the beginning of refinement. Afsig = 15.5, Bfsig = -50.0 at the end of refinement. ; ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _refine.details sfls:_F_calc_weight_full_matrix _refine.ls_structure_factor_coef F _refine.ls_matrix_type full _refine.ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.0004F^2^)' _refine.ls_hydrogen_treatment 'refxyz except H332B noref' _refine.ls_extinction_method Zachariasen _refine.ls_extinction_coef 3514(42) _refine.ls_extinction_expression 'equ(22) p292 "Crystallographic Computing" (1970)' _refine.ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. ; _refine.ls_abs_structure_Flack 0 _refine.ls_number_reflns_obs 1408 _refine.ls_number_parameters 272 _refine.ls_number_restraints 0 _refine.ls_number_constraints 0 _refine.ls_R_factor_all .038 _refine.ls_R_factor_obs .034 _refine.ls_wR_factor_all .044 _refine.ls_wR_factor_obs .042 _refine.ls_goodness_of_fit_all 1.462 _refine.ls_goodness_of_fit_obs 1.515 _refine.ls_shift_over_esd_max .535 _refine.ls_shift_over_esd_mean .044 _refine.diff_density_min -.108 _refine.diff_density_max .131 ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__refine.aniso_B[1][1] _item_description.description ; The [1][1] element of the matrix that defines the overall anisotropic thermal model, if one was refined for this structure. ; _item.name '_refine.aniso_B[1][1]' _item.category_id refine _item.mandatory_code no _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__refine.aniso_B[1][2] _item_description.description ; The [1][2] element of the matrix that defines the overall anisotropic thermal model, if one was refined for this structure. ; _item.name '_refine.aniso_B[1][2]' _item.category_id refine _item.mandatory_code no _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__refine.aniso_B[1][3] _item_description.description ; The [1][3] element of the matrix that defines the overall anisotropic thermal model, if one was refined for this structure. ; _item.name '_refine.aniso_B[1][3]' _item.category_id refine _item.mandatory_code no _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__refine.aniso_B[2][2] _item_description.description ; The [2][2] element of the matrix that defines the overall anisotropic thermal model, if one was refined for this structure. ; _item.name '_refine.aniso_B[2][2]' _item.category_id refine _item.mandatory_code no _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__refine.aniso_B[2][3] _item_description.description ; The [2][3] element of the matrix that defines the overall anisotropic thermal model, if one was refined for this structure. ; _item.name '_refine.aniso_B[2][3]' _item.category_id refine _item.mandatory_code no _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__refine.aniso_B[3][3] _item_description.description ; The [3][3] element of the matrix that defines the overall anisotropic thermal model, if one was refined for this structure. ; _item.name '_refine.aniso_B[3][3]' _item.category_id refine _item.mandatory_code no _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__refine.B_iso_max _item_description.description ; The maximum value for isotropic B value (temperature factors) found in the coordinate set. ; _item.name '_refine.B_iso_max' _item.category_id refine _item.mandatory_code no _item_type.code float _item_units.code angstroms_squared save_ save__refine.B_iso_mean _item_description.description ; The mean value for isotropic B value (temperature factors) found in the coordinate set. ; _item.name '_refine.B_iso_mean' _item.category_id refine _item.mandatory_code no _item_type.code float _item_units.code angstroms_squared save_ save__refine.B_iso_min _item_description.description ; The minimum value for isotropic B value (temperature factors) found in the coordinate set. ; _item.name '_refine.B_iso_min' _item.category_id refine _item.mandatory_code no _item_type.code float _item_units.code angstroms_squared save_ save__refine.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; _item.name '_refine.entry_id' _item.mandatory_code yes save_ save__refine.details _item_description.description ; Description of special aspects of the refinement process. ; _item.name '_refine.details' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_special_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__refine.diff_density_max _item_description.description ; The maximum value of the electron density in the final difference Fourier map. ; _item.name '_refine.diff_density_max' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_diff_density_max' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_refine.diff_density_max_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code electrons_per_angstroms_cubed save_ save__refine.diff_density_max_esd _item_description.description ; The estimated standard deviation of _refine.diff_density_max. ; _item.name '_refine.diff_density_max_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.diff_density_max' _item_related.function_code associated_value _item_type.code float _item_units.code electrons_per_angstroms_cubed save_ save__refine.diff_density_min _item_description.description ; The minimum value of the electron density in the final difference Fourier map. ; _item.name '_refine.diff_density_min' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_diff_density_min' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_refine.diff_density_min_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code electrons_per_angstroms_cubed save_ save__refine.diff_density_min_esd _item_description.description ; The estimated standard deviation of _refine.diff_density_min. ; _item.name '_refine.diff_density_min_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.diff_density_min' _item_related.function_code associated_value _item_type.code float _item_units.code electrons_per_angstroms_cubed save_ save__refine.diff_density_rms _item_description.description ; The root-mean-square-deviation of the electron density in the final difference Fourier map. This value is measured with respect to the arithmetic mean density, and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of the values of _refine.diff_density_min and _refine.diff_density_max, and also for defining suitable contour levels. ; _item.name '_refine.diff_density_rms' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_diff_density_rms' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_refine.diff_density_rms_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_units.code electrons_per_angstroms_cubed save_ save__refine.diff_density_rms_esd _item_description.description ; The estimated standard deviation of _refine.diff_density_rms. ; _item.name '_refine.diff_density_rms_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.diff_density_rms' _item_related.function_code associated_value _item_type.code float _item_units.code electrons_per_angstroms_cubed save_ save__refine.ls_abs_structure_details _item_description.description ; The nature of the absolute structure and how it was determined. For example, it may describe the Friedel pairs used. ; _item.name '_refine.ls_abs_structure_details' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_abs_structure_details' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text save_ save__refine.ls_abs_structure_Flack _item_description.description ; The measure of absolute structure (enantiomorph or polarity) as defined by Flack. The value must be between 0. and 1. with a standard uncertainty (e.s.d.). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _item.name '_refine.ls_abs_structure_Flack' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_abs_structure_Flack' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 _item_related.related_name '_refine.ls_abs_structure_Flack_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd save_ save__refine.ls_abs_structure_Flack_esd _item_description.description ; The estimated standard deviation of _refine.ls_abs_structure_Flack. ; _item.name '_refine.ls_abs_structure_Flack_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.ls_abs_structure_Flack' _item_related.function_code associated_value _item_type.code float save_ save__refine.ls_abs_structure_Rogers _item_description.description ; The measure of absolute structure (enantiomorph or polarity) as defined by Rogers. Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; _item.name '_refine.ls_abs_structure_Rogers' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_abs_structure_Rogers' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_refine.ls_abs_structure_Rogers_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd save_ save__refine.ls_abs_structure_Rogers_esd _item_description.description ; The estimated standard deviation of _refine.ls_abs_structure_Rogers. ; _item.name '_refine.ls_abs_structure_Rogers_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.ls_abs_structure_Rogers' _item_related.function_code associated_value _item_type.code float save_ save__refine.ls_d_res_high _item_description.description ; The highest resolution in angstroms for the interplanar spacing in the reflection data used in refinement. This is the smallest d value. ; _item.name '_refine.ls_d_res_high' _item.category_id refine _item.mandatory_code yes _item_aliases.alias_name '_refine_ls_d_res_high' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__refine.ls_d_res_low _item_description.description ; The lowest resolution in ansgtroms for the interplanar spacing in the reflection data used in refinement. This is the largest d value. ; _item.name '_refine.ls_d_res_low' _item.category_id refine _item.mandatory_code yes _item_aliases.alias_name '_refine_ls_d_res_low' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_type.code float _item_units.code angstroms save_ save__refine.ls_extinction_coef _item_description.description ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine_ls_extinction_expression and _refine_ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _item.name '_refine.ls_extinction_coef' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_extinction_coef' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_related.related_name '_refine.ls_extinction_coef_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd _item_examples.case 3472(52) _item_examples.detail 'Zachariasen coefficient r* = 0.347(5) E04' save_ save__refine.ls_extinction_coef_esd _item_description.description ; The estimated standard deviation of _refine.ls_extinction_coef. ; _item.name '_refine.ls_extinction_coef_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.ls_extinction_coef' _item_related.function_code associated_value _item_type.code float save_ save__refine.ls_extinction_expression _item_description.description ; A description or reference of the extinction correction equation used to apply the data item _refine.ls_extinction_coef. This information must be sufficient to reproduce the extinction correction factors applied to the structure factors. ; _item.name '_refine.ls_extinction_expression' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_extinction_expression' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case ; Equation (22) p292 "Crystallographic Computing" Munksgaard 1970 ; save_ save__refine.ls_extinction_method _item_description.description ; A description of the extinction correction method applied with the data item _refine.ls_extinction_coef. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen' The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine.details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; _item.name '_refine.ls_extinction_method' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_extinction_method' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value Zachariasen _item_type.code text _item_examples.case 'B-C type 2 Gaussian isotropic' save_ save__refine.ls_goodness_of_fit_all _item_description.description ; The least-squares goodness-of-fit parameter S for all data, after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. See also the definition of _refine.ls_restrained_S_all. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections ; _item.name '_refine.ls_goodness_of_fit_all' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_goodness_of_fit_all' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_refine.ls_goodness_of_fit_all_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd save_ save__refine.ls_goodness_of_fit_all_esd _item_description.description ; The estimated standard deviation of _refine.ls_goodness_of_fit_all. ; _item.name '_refine.ls_goodness_of_fit_all_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.ls_goodness_of_fit_all' _item_related.function_code associated_value _item_type.code float save_ save__refine.ls_goodness_of_fit_obs _item_description.description ; The least-squares goodness-of-fit parameter S for reflection data classified as 'observed' (see _reflns.observed_criterion), after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least squares. See also the definition of _refine.ls_restrained_S_obs. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections ; _item.name '_refine.ls_goodness_of_fit_obs' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_goodness_of_fit_obs' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_refine.ls_goodness_of_fit_obs_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd save_ save__refine.ls_goodness_of_fit_obs_esd _item_description.description ; The estimated standard deviation of _refine.ls_goodness_of_fit_obs. ; _item.name '_refine.ls_goodness_of_fit_obs_esd' _item.category_id refine _item.mandatory_code no _item_default.value 0.0 _item_related.related_name '_refine.ls_goodness_of_fit_obs' _item_related.function_code associated_value _item_type.code float save_ save__refine.ls_hydrogen_treatment _item_description.description ; Treatment of hydrogen atoms in the least-squares refinement. ; _item.name '_refine.ls_hydrogen_treatment' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_hydrogen_treatment' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value undef _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail refall 'refined all H parameters' refxyz 'refined H coordinates only' refU 'refined H U only' noref 'no refinement of H parameters' constr 'H parameters constrained' mixed 'some constrained, some independent' undef 'H-atom parameters not defined' save_ save__refine.ls_matrix_type _item_description.description ; Type of matrix used to accumulate the least-squares derivatives. ; _item.name '_refine.ls_matrix_type' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_matrix_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value full _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail full 'full' fullcycle 'full with fixed elements per cycle' atomblock 'block diagonal per atom' userblock 'user-defined blocks' diagonal 'diagonal elements only' sparse 'selected elements only' save_ save__refine.ls_number_constraints _item_description.description ; The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site_refinement_flags. A general description of constraints may appear in _refine.details. ; _item.name '_refine.ls_number_constraints' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_number_constraints' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 0 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_number_parameters _item_description.description ; The number of parameters refined in the least-squares process. If possible this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters is linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; _item.name '_refine.ls_number_parameters' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_number_parameters' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_number_reflns_all _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. ; _item.name '_refine.ls_number_reflns_all' _item.category_id refine _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_number_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ; _item.name '_refine.ls_number_reflns_obs' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_number_reflns' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_number_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test (i.e., excluded from refinement) reflections when refinement included calculation of a "free" R-factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; _item.name '_refine.ls_number_reflns_R_free' _item.category_id refine _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_number_reflns_R_work _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working (i.e., included in refinement) reflections when refinement included calculation of a "free" R-factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; _item.name '_refine.ls_number_reflns_R_work' _item.category_id refine _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_number_restraints _item_description.description ; The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Often restrained parameters involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site_refinement_flags. A general description of refinement constraints may appear in _refine.details. ; _item.name '_refine.ls_number_restraints' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_number_restraints' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0 0 0 _item_type.code int save_ save__refine.ls_percent_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, expressed as a percent of the number of geometrically observable reflections that satisfy the resolution limits. ; _item.name '_refine.ls_percent_reflns_obs' _item.category_id refine _item.mandatory_code no _item_type.code float save_ save__refine.ls_percent_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test (i.e., excluded from refinement) reflections when refinement included calculation of a "free" R-factor, espressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. ; _item.name '_refine.ls_percent_reflns_R_free' _item.category_id refine _item.mandatory_code no _item_type.code float save_ save__refine.ls_R_factor_all _item_description.description ; Residual factor R for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections ; _item.name '_refine.ls_R_factor_all' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_R_factor_all' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_refine.ls_wR_factor_all' _item_related.function_code alternate _item_type.code float save_ save__refine.ls_R_factor_obs _item_description.description ; Residual factor R for reflections that satify the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a "free" R-factor. However, it would be meaningful to quote both values if a "free" R-factor was calculated for most of refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections ; _item.name '_refine.ls_R_factor_obs' _item.category_id refine _item.mandatory_code no _item_aliases.alias_name '_refine_ls_R_factor_obs' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_refine.ls_wR_factor_obs' _item_related.function_code alternate _item_type.code float save_ save__refine.ls_R_factor_R_free _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test (i.e., excluded from refinement) reflections when refinement included calculation of a "free" R-factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections ; _item.name '_refine.ls_R_factor_R_free' _item.category_id refine _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_refine.ls_wR_factor_R_free' alternate '_refine.ls_R_factor_R_free_error' associated_error _item_type.code float save_ save__refine.ls_R_factor_R_free_error _item_description.description ; The estimated error in _refine.ls_R_factor_R_free. The method used to estimate the error is described in item _refine.ls_R_factor_R_free_error_details. ; _item.name '_refine.ls_R_factor_R_free_error' _item.category_id refine _item.mandatory_code no _item_related.related_name '_refine.ls_R_factor_R_free' _item_related.function_code associated_value _item_type.code float save_ save__refine.ls_R_factor_R_free_error_details _item_description.description ; Special aspects of the method used to estimated the error in _refine.ls_R_factor_R_free. ; _item.name '_refine.ls_R_factor_R_free_error_details' _item.category_id refine _item.mandatory_code no _item_type.code text save_ save__refine.ls_R_factor_R_work _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working (i.e., included in refinement) reflections when refinement included calculation of a "free" R-factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a "free" R-factor. However, it would be meaningful to quote both values if a "free" R-factor was calculated for most of refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure factor amplitudes F~calc~ = the calculated structure factor amplitudes sum is taken over the specified reflections ; _item.name '_refine.ls_R_factor_R_work' _item.category_id refine _item.mandatory_code no loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 _item_related.related_name '_refine.ls_wR_factor_R_work' _item_related.function_code alternate _item_type.code float save_ save__refine.ls_R_Fsqd_factor_obs _item_description.description ; Residual factor R(Fsqd) for reflections that satify the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the squares of the observed and calculated structure factor amplitudes. sum|F~obs~^2^ - F~calc~^2^| R(Fsqd) = --------------------------- sum|F~obs~^2^| F~obs~^2^ = squares of the observed structure factor amplitudes F~calc~^2^ = squares of the calculated structure factor amplitudes sum is taken over the specified reflections ; _item.name '_refine.ls_R_Fsqd_factor_obs' _item.category_id