Supporting Data mmcif_investigation.dic
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Dictionary Revision History
| Version | Revision Date | Revision Description | |
|---|---|---|---|
| 1.0.6 | 2025-08-30 | Changes (ge): + Changed (fraghub to ligscreen changes): _pdbx_fraghub_investigation_lib_component_mix --> _pdbx_ligscreen_investigation_lib_component_mix _pdbx_fraghub_investigation_lib_component_mix.frag_component_mix_id --> _pdbx_ligscreen_investigation_lib_component_mix.lib_component_mix_id _pdbx_fraghub_investigation_lib_component --> _pdbx_ligscreen_investigation_lib_component _pdbx_fraghub_investigation_campaign --> _pdbx_ligscreen_investigation_campaign _pdbx_fraghub_investigation_series --> _pdbx_ligscreen_investigation_series _pdbx_fraghub_investigation_screening_exp --> _pdbx_ligscreen_investigation_screening_exp _pdbx_fraghub_investigation_screening_exp.frag_component_mix_id --> _pdbx_fraghub_investigation_screening_exp.lib_component_mix_id + Changed to "Ligand Screening" from "Fragment Screening" in the enumerated options listed under _pdbx_investigation.type + Changed to "ligscreen" from "fraghub" in the enumerated options listed under _pdbx_investigation.db + Updated _category_examples section appropriately in _pdbx_investigation. + Updated category and item descriptions section appropriately to address the dictionary being relevant to all ligand screens (not just fragment screens). + Various small fixes: - _pdbx_investigation.project --> _pdbx_investigation.project_id - _pdbx_investigation_focus.component_id --> _pdbx_investigation_focus.key_component_id - _pdbx_ligscreen_investigation_campaign.pipeline-version --> _pdbx_ligscreen_investigation_campaign.pipeline_version - in _pdbx_investigation_archived_data.archive_db_name enumeration list changed PDB-DEV to PDB-IHM + Admin-type fixes: - removed, or replaced with mmcif_investigation.dic, instances of mmcif_pdbx_audit_support-extension.dic (old name for dictionary) - added _item_enumeration.name in all enumeration lists for items + To capture history of ligand screening and time-resolved seperately in future --> changed PDBX_DICTIONARY_COMPONENT and PDBX_DICTIONARY_COMPONENT_HISTORY categories For PDBX_DICTIONARY_COMPONENT_HISTORY category added placeholder info for dictionary_component_id: - mmcif_investigation_timeresolved.dic - mmcif_investigation_ligscreen.dic (replacing mmcif_investigation_fraghub.dic) + Updated to mmcif_investigation.dic - _datablock.id - _dictionary.title - _dictionary.datablock_id + Reclassify the category_group appropriately, with the following groups: - investigation_group - investigation_sample_group (new category group) - ligscreen_group (changed from "fraghub_group" as id in CATEGORY_GROUP_LIST category) + Removed the following categories (and associated items) - _citation - _citation_author - _pdbx_audit - _pdbx_audit_support - _pdbx_investigation_status - _contact_author + Added category: PDBX_LIGSCREEN_INVESTIGATION_AUTHOR, including the following items: - campaign_id - investigation_id - ordinal - name - identifier_orcid + Added items to ITEM_TYPE_LIST category, with the following new _item_type_list.code: - inchi - inchikey - yyyy + Updated items in PDBX_INVESTIGATION_ENTITY_POLY - item changed: seq_one_letter_code --> seq_one_letter_code_with_nstd - item added: seq_one_letter_code_sample - item removed: src_method + Additions were made to enable capture of biological entity information when protein / DNA / RNA sequence is unknown. - In PDBX_INVESTIGATION_SAMPLE category: = Changed _pdbx_investigation_sample.poly_descript_id so it is not a manditory item = Added New item _pdbx_investigation_sample.descript_id as a non-manditory item - New category called PDBX_INVESTIGATION_ENTITY, with items: = entity_id = poly_entity_id = src_method = src_organism_scientific = src_ncbi_taxonomy_id - New category called PDBX_INVESTIGATION_DESCRIPT, with items: = id = entity_id |
mmcif_investigation.dic |
| 1.0.5 | 2025-04-11 | Changes (ge): + Updated description for _pdbx_fraghub_investigation_series category. + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Added new items to _pdbx_fraghub_investigation_series to capture providence of fragment library identification: - fragment_lib_purchase_year - fragment_lib_identification_method + Added new items to _pdbx_fraghub_investigation_fraglib_component to better capture chemical descriptors providence: - isomeric_smiles - isomeric_smiles_program - isomeric_smiles_program_version - inchi_descriptor_program - inchi_descriptor_program_version - inchikey_descriptor_program - inchikey_descriptor_program_version + Added new item to _pdbx_investigation_entity_nonpoly for: - isomeric_smiles - isomeric_smiles_program - isomeric_smiles_program_version - inchi_descriptor_program - inchi_descriptor_program_version - inchikey_descriptor_program - inchikey_descriptor_program_version + Updated item description in _pdbx_fraghub_investigation_fraglib_component and _pdbx_investigation_entity_nonpoly of: - name - cas_identifier |
mmcif_investigation.dic |
| 1.0.4.9 | 2024-09-10 | Minor changes (ge): + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Changed items to _pdbx_fraghub_investigation_fraglib_component for: - inchi_descriptor (not required) + Added new item to _pdbx_investigation_entity_nonpoly for: - inchikey_descriptor (manditory) + Changed items to _pdbx_investigation_entity_nonpoly for: - inchi_descriptor (not required) |
mmcif_investigation.dic |
| 1.0.4.8 | 2024-09-10 | Minor changes (GE): + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Added new items to _pdbx_fraghub_investigation_fraglib_component for: - inchikey_descriptor (manditory) - authors_SMILES (this item maybe removed -- added to test usefulness of capturing authors SMILES but need to discuss as not standardized) + Changed items to _pdbx_fraghub_investigation_fraglib_component for: - inchi_descriptor (not required) + Added new item to _pdbx_investigation_entity_nonpoly for: - inchikey_descriptor (manditory) + Changed items to _pdbx_investigation_entity_nonpoly for: - inchi_descriptor (not required) |
mmcif_investigation.dic |
| 1.0.4.7 | 2024-02-08 | Minor changes (GE): + Changed from: _pdbx_fraghub_investigation_campaign.pipeline_verison to: _pdbx_fraghub_investigation_campaign.pipeline-verison + Enumeration list expanded for pdbx _fraghub_investigation_campaign.facility (also: changed _item_type.code to line from code) + Made non-mandatory: _pdbx_fraghub_investigation_screening_result.fraglib_component_id _pdbx_fraghub_investigation_screening_exp.exp_acc + Added to category: _pdbx_fraghub_investigation_screening_exp to: _pdbx_fraghub_investigation_screening_exp.archive_db_acc + In _pdbx_fraghub_investigation_screening_exp.exp_method: changed from: EM to: "ELECTRON MICROSCOPY" (also fixed mispelling in enumeration) |
mmcif_investigation.dic |
| 1.0.4.6 | 2022-12-12 | Changes (GE) + Multiple corrections + Corrections made to parent:child links, key items and mandatory items + Added to _item_type_list and added _item_units_list, etc (from mmcif_pdbx_v50) |
mmcif_investigation.dic |
| 1.0.4.5 | 2022-02-14 | Minor changes (GE) + Corrections made to parent:child links, key items and mandatory items + Url examples include either https or http |
mmcif_investigation.dic |
| 1.0.4 | 2022-01-12 | Changes (GE) + Added "instance_id" to pdbx_investigation_exp so for one experimemt_id can have a BMRB / EMDB code and PDB code. + Corrections made to parent:child links, key items and mandatory items + Added: _category_group.id to further clarify "investigation_group" vs "fraghub group" categories + Changed data items in _pdbx_investigation category + The _pdbx_investigation categories have been more standardized and now all included term the "pdbx_investigation" e.g. pdbi has been replaced with pdbx_investigation + Changed: _pdbx_entity_poly --> _pdbx_investigation_entity_poly _pdbx_entity_poly_link --> _pdbx_investigation_poly_descript _pdbx_entity_nonpoly --> _pdbx_investigation_entity_nonpoly _pdbx_entity_nonpoly_link --> _pdbx_investigation_nonpoly_descript + _pdbx_investigation_exp.exp_method is now "line" instead of "text" + The _fraghub_investigation cateories have been more standardized and now all included term the "fraghub_investigation". + Changed: _fraghub_investigation_frag_screening_exp --> _fraghub_investigation_screening_exp _fraghub_entity_frag_library_link --> _fraghub_investigation_screen_descript _fraghub_entity_frag_library --> _fraghub_investigation_entity_screen _pdbx_investigation_series --> _fraghub_investigation_series _pdbx_investigation_campaign --> _fraghub_investigation_campaign |
mmcif_investigation.dic |
| 1.0.3 | 2022-07-15 | Changes (JT) + Added references to in silico methods and DBs |
mmcif_investigation.dic |
| 1.0.2 | 2022-07-12 | Changes (JT) + Namespace changes for investigation files. |
mmcif_investigation.dic |
| 1.0.1 | 2022-06-31 | Changes (JT) + Corrections made to parent:child links and mandatory items |
mmcif_investigation.dic |
| 1.0.0 | 2022-06-30 | Changes (JT) + Initial collation of mmcif_pdbx and mmcif_ma categories |
mmcif_investigation.dic |
| 0.4 | 2022-10-18 | Changes (EP): + Version separated from core dictonary. Many intermediate versions took place. |
mmcif_investigation.dic |
| 0.3 | 2012-09-01 | Changes (JW): + Adjust data types |
mmcif_investigation.dic |
| 0.2 | 2012-05-02 | Changes (JW): + Remove author relationship |
mmcif_investigation.dic |
| 0.1 | 2012-04-11 | Changes (JW): + Initial version |
mmcif_investigation.dic |
| 1.0.6 | 2025-08-30 | Changes (ge): + Changed (fraghub to ligscreen changes): _pdbx_fraghub_investigation_lib_component_mix --> _pdbx_ligscreen_investigation_lib_component_mix _pdbx_fraghub_investigation_lib_component_mix.frag_component_mix_id --> _pdbx_ligscreen_investigation_lib_component_mix.lib_component_mix_id _pdbx_fraghub_investigation_lib_component --> _pdbx_ligscreen_investigation_lib_component _pdbx_fraghub_investigation_campaign --> _pdbx_ligscreen_investigation_campaign _pdbx_fraghub_investigation_series --> _pdbx_ligscreen_investigation_series _pdbx_fraghub_investigation_screening_exp --> _pdbx_ligscreen_investigation_screening_exp _pdbx_fraghub_investigation_screening_exp.frag_component_mix_id --> _pdbx_fraghub_investigation_screening_exp.lib_component_mix_id + Changed to "Ligand Screening" from "Fragment Screening" in the enumerated options listed under _pdbx_investigation.type + Changed to "ligscreen" from "fraghub" in the enumerated options listed under _pdbx_investigation.db + Updated _category_examples section appropriately in _pdbx_investigation. + Updated category and item descriptions section appropriately to address the dictionary being relevant to all ligand screens (not just fragment screens). + Various small fixes: - _pdbx_investigation.project --> _pdbx_investigation.project_id - _pdbx_investigation_focus.component_id --> _pdbx_investigation_focus.key_component_id - _pdbx_ligscreen_investigation_campaign.pipeline-version --> _pdbx_ligscreen_investigation_campaign.pipeline_version - in _pdbx_investigation_archived_data.archive_db_name enumeration list changed PDB-DEV to PDB-IHM + Admin-type fixes: - removed, or replaced with mmcif_investigation.dic, instances of mmcif_pdbx_audit_support-extension.dic (old name for dictionary) - added _item_enumeration.name in all enumeration lists for items + To capture history of ligand screening and time-resolved seperately in future --> changed PDBX_DICTIONARY_COMPONENT and PDBX_DICTIONARY_COMPONENT_HISTORY categories For PDBX_DICTIONARY_COMPONENT_HISTORY category added placeholder info for dictionary_component_id: - mmcif_investigation_timeresolved.dic - mmcif_investigation_ligscreen.dic (replacing mmcif_investigation_fraghub.dic) + Updated to mmcif_investigation.dic - _datablock.id - _dictionary.title - _dictionary.datablock_id + Reclassify the category_group appropriately, with the following groups: - investigation_group - investigation_sample_group (new category group) - ligscreen_group (changed from "fraghub_group" as id in CATEGORY_GROUP_LIST category) + Removed the following categories (and associated items) - _citation - _citation_author - _pdbx_audit - _pdbx_audit_support - _pdbx_investigation_status - _contact_author + Added category: PDBX_LIGSCREEN_INVESTIGATION_AUTHOR, including the following items: - campaign_id - investigation_id - ordinal - name - identifier_orcid + Added items to ITEM_TYPE_LIST category, with the following new _item_type_list.code: - inchi - inchikey - yyyy + Updated items in PDBX_INVESTIGATION_ENTITY_POLY - item changed: seq_one_letter_code --> seq_one_letter_code_with_nstd - item added: seq_one_letter_code_sample - item removed: src_method + Additions were made to enable capture of biological entity information when protein / DNA / RNA sequence is unknown. - In PDBX_INVESTIGATION_SAMPLE category: = Changed _pdbx_investigation_sample.poly_descript_id so it is not a manditory item = Added New item _pdbx_investigation_sample.descript_id as a non-manditory item - New category called PDBX_INVESTIGATION_ENTITY, with items: = entity_id = poly_entity_id = src_method = src_organism_scientific = src_ncbi_taxonomy_id - New category called PDBX_INVESTIGATION_DESCRIPT, with items: = id = entity_id |
mmcif_investigation.dic |
| 1.0.5 | 2025-04-11 | Changes (ge): + Updated description for _pdbx_fraghub_investigation_series category. + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Added new items to _pdbx_fraghub_investigation_series to capture providence of fragment library identification: - fragment_lib_purchase_year - fragment_lib_identification_method + Added new items to _pdbx_fraghub_investigation_fraglib_component to better capture chemical descriptors providence: - isomeric_smiles - isomeric_smiles_program - isomeric_smiles_program_version - inchi_descriptor_program - inchi_descriptor_program_version - inchikey_descriptor_program - inchikey_descriptor_program_version + Added new item to _pdbx_investigation_entity_nonpoly for: - isomeric_smiles - isomeric_smiles_program - isomeric_smiles_program_version - inchi_descriptor_program - inchi_descriptor_program_version - inchikey_descriptor_program - inchikey_descriptor_program_version + Updated item description in _pdbx_fraghub_investigation_fraglib_component and _pdbx_investigation_entity_nonpoly of: - name - cas_identifier |
mmcif_investigation.dic |
| 1.0.4.9 | 2024-09-10 | Minor changes (ge): + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Changed items to _pdbx_fraghub_investigation_fraglib_component for: - inchi_descriptor (not required) + Added new item to _pdbx_investigation_entity_nonpoly for: - inchikey_descriptor (manditory) + Changed items to _pdbx_investigation_entity_nonpoly for: - inchi_descriptor (not required) |
mmcif_investigation.dic |
| 1.0.4.8 | 2024-09-10 | Minor changes (GE): + Added / changed enumerated list of libraries in _pdbx_fraghub_investigation_series.fragment_lib + Added new items to _pdbx_fraghub_investigation_fraglib_component for: - inchikey_descriptor (manditory) - authors_SMILES (this item maybe removed -- added to test usefulness of capturing authors SMILES but need to discuss as not standardized) + Changed items to _pdbx_fraghub_investigation_fraglib_component for: - inchi_descriptor (not required) + Added new item to _pdbx_investigation_entity_nonpoly for: - inchikey_descriptor (manditory) + Changed items to _pdbx_investigation_entity_nonpoly for: - inchi_descriptor (not required) |
mmcif_investigation.dic |
| 1.0.4.7 | 2024-02-08 | Minor changes (GE): + Changed from: _pdbx_fraghub_investigation_campaign.pipeline_verison to: _pdbx_fraghub_investigation_campaign.pipeline-verison + Enumeration list expanded for pdbx _fraghub_investigation_campaign.facility (also: changed _item_type.code to line from code) + Made non-mandatory: _pdbx_fraghub_investigation_screening_result.fraglib_component_id _pdbx_fraghub_investigation_screening_exp.exp_acc + Added to category: _pdbx_fraghub_investigation_screening_exp to: _pdbx_fraghub_investigation_screening_exp.archive_db_acc + In _pdbx_fraghub_investigation_screening_exp.exp_method: changed from: EM to: "ELECTRON MICROSCOPY" (also fixed mispelling in enumeration) |
mmcif_investigation.dic |
| 1.0.4.6 | 2022-12-12 | Changes (GE) + Multiple corrections + Corrections made to parent:child links, key items and mandatory items + Added to _item_type_list and added _item_units_list, etc (from mmcif_pdbx_v50) |
mmcif_investigation.dic |
| 1.0.4.5 | 2022-02-14 | Minor changes (GE) + Corrections made to parent:child links, key items and mandatory items + Url examples include either https or http |
mmcif_investigation.dic |
| 1.0.4 | 2022-01-12 | Changes (GE) + Added "instance_id" to pdbx_investigation_exp so for one experimemt_id can have a BMRB / EMDB code and PDB code. + Corrections made to parent:child links, key items and mandatory items + Added: _category_group.id to further clarify "investigation_group" vs "fraghub group" categories + Changed data items in _pdbx_investigation category + The _pdbx_investigation categories have been more standardized and now all included term the "pdbx_investigation" e.g. pdbi has been replaced with pdbx_investigation + Changed: _pdbx_entity_poly --> _pdbx_investigation_entity_poly _pdbx_entity_poly_link --> _pdbx_investigation_poly_descript _pdbx_entity_nonpoly --> _pdbx_investigation_entity_nonpoly _pdbx_entity_nonpoly_link --> _pdbx_investigation_nonpoly_descript + _pdbx_investigation_exp.exp_method is now "line" instead of "text" + The _fraghub_investigation cateories have been more standardized and now all included term the "fraghub_investigation". + Changed: _fraghub_investigation_frag_screening_exp --> _fraghub_investigation_screening_exp _fraghub_entity_frag_library_link --> _fraghub_investigation_screen_descript _fraghub_entity_frag_library --> _fraghub_investigation_entity_screen _pdbx_investigation_series --> _fraghub_investigation_series _pdbx_investigation_campaign --> _fraghub_investigation_campaign |
mmcif_investigation.dic |
| 1.0.3 | 2022-07-15 | Changes (JT) + Added references to in silico methods and DBs |
mmcif_investigation.dic |
| 1.0.2 | 2022-07-12 | Changes (JT) + Namespace changes for investigation files. |
mmcif_investigation.dic |
| 1.0.1 | 2022-06-31 | Changes (JT) + Corrections made to parent:child links and mandatory items |
mmcif_investigation.dic |
| 1.0.0 | 2022-06-30 | Changes (JT) + Initial collation of mmcif_pdbx and mmcif_ma categories |
mmcif_investigation.dic |
| 0.4 | 2022-10-18 | Changes (EP): + Version separated from core dictonary. Many intermediate versions took place. |
mmcif_investigation.dic |
| 0.3 | 2012-09-01 | Changes (JW): + Adjust data types |
mmcif_investigation.dic |
| 0.2 | 2012-05-02 | Changes (JW): + Remove author relationship |
mmcif_investigation.dic |
| 0.1 | 2012-04-11 | Changes (JW): + Initial version |
mmcif_investigation.dic |
Data Type List
| Data Type Code | Primitive Type Code | Regular Expression | Description |
|---|---|---|---|
| 3x4_matrices | char | (((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){3})*((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){2}((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n?([\\t ]*\\n)*))[ \\t]* | Multiple 3x4 transformation matrices |
| 3x4_matrix | char | ((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n([\\t ]*\\n)*)){2}((([ \\t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\\n?([\\t ]*\\n)*))[ \\t]* | Single 3x4 transformation matrix |
| any | char | .* | Any data type (catch-all) |
| asym_id | char | [A-Za-z0-9]+ | Chain or asymmetric unit identifiers |
| atcode | char | [ _(),.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]* | Atom name codes |
| author | char | [A-Za-z0-9_]+(( |-|'|\\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\\.(-?[A-Za-z0-9_]+\\.)*$ | Author names in PDB format |
| binary | char | \\n--CIF-BINARY-FORMAT-SECTION--\\n\\[ \\n\\t()_,.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\\\\n--CIF-BINARY-FORMAT-SECTION----\\n | Binary data sections |
| boolean | char | YES|NO | Boolean values |
| citation_doi | char | 10\\..* | Citation DOI |
| code | char | [_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* | Single word codes |
| code30 | char | .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.? | String limited to 30 characters |
| date_dep | char | ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30)))) | Validated deposition date |
| deposition_email | uchar | [a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\\.[a-zA-Z0-9.-]+ | Deposition contact email |
| ec-type | char | ([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))* | Enzyme Commission numbers |
| uchar | [a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\\.[a-zA-Z0-9.-]+ | Email addresses | |
| emd_id | char | EMD-[0-9]{4,} | EMDB entry codes |
| exp_data_doi | char | 10\\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+ | Experimental data DOI |
| fax | uchar | [_,.;:"&<>/\\{}'`~!@#$%A-Za-z0-9*|+-]* | Fax numbers |
| float | numb | -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? | Floating point numbers |
| float-range | numb | -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)? | Floating point ranges |
| id_list | char | [A-Za-z0-9]+(,[A-Za-z0-9]+)* | Comma-separated identifier lists |
| id_list_spc | char | [ \\t]*[A-Za-z0-9]+([ \\t]*,[ \\t]*[A-Za-z0-9]+)*[ \\t]* | Spaced comma-separated identifier lists |
| idname | uchar | [_A-Za-z0-9]+ | Simple identifiers |
| inchi | char | InChI=1S?/[A-Za-z0-9\\-\\+\\.,;()/]+ | InChI chemical identifiers |
| inchikey | char | [a-zA-Z]{14}-[a-zA-Z]{10}-[a-zA-Z] | InChI key identifiers |
| int | numb | [+-]?[0-9]+ | Signed integers |
| int-range | numb | [+-]?[0-9]+-[+-]?[0-9]+ | Integer ranges |
| line | char | [ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* | Multi-word items |
| name | uchar | _[_A-Za-z0-9]+[.][][_A-Za-z0-9\<\>%/-]+ | mmCIF data item names |
| operation_expression | char | [ \\t_(),.;:"&<>/\\{}'`~!@#$%?+=*A-Za-z0-9|^-]* | Parenthetical operation expressions |
| orcid_id | char | [0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4}) | ORCID identifiers |
| pdb_id | char | ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8}) | PDB entry codes |
| pdbx_PDB_obsoleted_db_id | char | [0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})* | Space-separated PDB obsolete IDs |
| pdbx_related_db_id | char | [_.:"&<>()/\\{}'`~!@#$%A-Za-z0-9*|+-]* | Related database identifiers |
| phone | uchar | [_,.;:"&<>/\\{}'`~!@#$%A-Za-z0-9*|+-]* | Phone numbers |
| point_group | char | (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I) | Point group in Schoenflies notation |
| point_group_helical | char | [CD][1-9][0-9]* | Helical point group symmetry |
| point_symmetry | char | [CD][1-9]|[CD][1-9][0-9]*|T|O|I | Point symmetry notation |
| positive_int | numb | [1-9][0-9]* | Positive integers (1,2,3,...) |
| seq-one-letter-code | char | ([\\nUGPAVLIMCFYWHKRQNEDSTX]+|\\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\\))+ | One-letter amino acid codes with modifications |
| sequence_dep | char | [a-zA-Z0-9\\t \\r\\n\\v\\f\\(\\)]+$ | Deposition sequence format |
| symmetry_operation | char | [-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+ | Symmetry operation expressions |
| symop | char | ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? | Symmetry operation codes |
| text | char | [ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* | Multi-line text |
| uchar1 | uchar | [+]?[A-Za-z0-9] | Single character codes |
| uchar3 | uchar | [+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]? | Three character codes |
| uchar5 | uchar | [+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]? | Five character codes |
| ucode | uchar | [_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* | Single word codes (case insensitive) |
| ucode-alphanum-csv | uchar | [A-Za-z0-9]+(,[A-Za-z0-9]+)? | Comma-separated alphanumeric codes |
| uline | uchar | [ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* | Multi-word items (case insensitive) |
| yyyy | char | [0-9]?[0-9]?[0-9][0-9] | Year only |
| yyyy-mm-dd | char | [0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] | Standard CIF date format |
| yyyy-mm-dd:hh:mm | char | [0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])? | Date with optional time |
| yyyy-mm-dd:hh:mm-flex | char | [0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])? | Flexible date-time format |
SubCategory List
| SubCategory Identifier | Description |
|---|
Units List
| Units Identifier | Description |
|---|---|
| 8pi2_angstroms_squared | 8pi2 * angstroms squared (metres * 10(-10))2 |
| angstroms | angstroms (metres * 10(-10)) |
| angstroms_cubed | angstroms cubed (metres * 10(-10))3 |
| angstroms_degrees | angstroms * degrees |
| angstroms_squared | angstroms squared (metres * 10(-10))2 |
| arbitrary | arbitrary system of units. |
| celsius | degrees (of temperature) Celsius |
| centimetres | centimetres (metres * 10( -2)) |
| counts | counts |
| counts_per_photon | counts per photon |
| degrees | degrees (of arc) |
| degrees_per_minute | degrees (of arc) per minute |
| degrees_squared | degrees squared |
| electron_volts | electron volts |
| electrons | electrons |
| electrons_angstrom_squared | electrons square angstrom |
| electrons_per_angstroms_cubed | electrons per angstroms cubed (electrons/(metres * 10(-10))(-3)) |
| electrons_per_nanometres_cubed | electrons per nanometres cubed (electrons/(metres * 10( -9))(-3)) |
| electrons_per_picometres_cubed | electrons per picometres cubed (electrons/(metres * 10(-12))(-3)) |
| electrons_squared | electrons squared |
| femtometres | femtometres (metres * 10(-15)) |
| femtoseconds | femtoseconds (seconds * 10( -15)) |
| gigapascals | gigapascals |
| hertz | reciprocal seconds |
| hours | hours |
| ions_per_cm_squared_per_sec | ions per centimetre squared per second (ions/(meters * 10(-2))(-2)/second) |
| joules | Joules |
| kelvins | temperature in Kelvin |
| kilodaltons | kilodaltons |
| kilodaltons/nanometer | kilodaltons/nanometer |
| kiloelectron_volts | KeV (electron volts * 10( 3)) |
| kilopascals | kilopascals |
| kilovolts | kilovolts |
| kilowatts | kilowatts |
| megadaltons | megadaltons |
| megagrams_per_cubic_metre | megagrams per cubic metre |
| metres | metres (metres) |
| mg_per_ml | milliliter per milligram |
| microjoules | joules * 10( -6) |
| microliters_per_min | microliters per minute |
| micrometres | micrometres (metres * 10( -6)) |
| micrometres_squared | micrometres squared (metres * 10( -6))2 |
| microns | micrometres (metres * 10( -6)) |
| microns_squared | micrometres squared (metres * 10( -6))2 |
| microseconds | microseconds (seconds * 10( -6)) |
| milliamperes | milliamperes |
| milligrams | grams / 1000 |
| milliliters | liter / 1000 |
| millimetres | millimetres (metres * 10( -3)) |
| millimolar | millimolar |
| milliradians | milliradians (of arc) |
| minutes | minutes |
| ml_per_min | milliliters per minute |
| nanometers | nanometers (metres * 10( -9)) |
| nanometres | nanometres (metres * 10( -9)) |
| nanometres_cubed | nanometres cubed (metres * 10( -9))3 |
| nanometres_squared | nanometres squared (metres * 10( -9))2 |
| pascals | pascals |
| picometres | picometres (metres * 10(-12)) |
| picometres_cubed | picometres cubed (metres * 10(-12))3 |
| picometres_squared | picometres squared (metres * 10(-12))2 |
| pixels_per_millimetre | pixels per millimetre |
| reciprocal_angstroms | reciprocal angstroms ((metres * 10(-10))(-1)) |
| reciprocal_centimetres | reciprocal centimetres ((metres * 10( -2))(-1)) |
| reciprocal_metres | reciprocal metres (metres(-1)) |
| reciprocal_millimetres | reciprocal millimetres ((metres * 10( -3))(-1)) |
| reciprocal_nanometres | reciprocal nanometres ((metres * 10( -9))(-1)) |
| reciprocal_picometres | reciprocal picometres ((metres * 10(-12))(-1)) |
| seconds | seconds |
| teraphotons_per_pulse | (photons * 10( 12)) per pulse |
| volts | volts |
Units Conversion List
| From Units&Identifier | To Units&Identifier | Operator | Conversion Factor |
|---|---|---|---|
| metres | centimetres | * | 1.0E+02 |
| metres | millimetres | * | 1.0E+03 |
| metres | nanometres | * | 1.0E+09 |
| metres | angstroms | * | 1.0E+10 |
| metres | picometres | * | 1.0E+12 |
| metres | femtometres | * | 1.0E+15 |
| centimetres | millimetres | * | 1.0E+01 |
| centimetres | nanometres | * | 1.0E+07 |
| centimetres | angstroms | * | 1.0E+08 |
| centimetres | picometres | * | 1.0E+10 |
| centimetres | femtometres | * | 1.0E+13 |
| millimetres | centimetres | * | 1.0E-01 |
| millimetres | nanometres | * | 1.0E+06 |
| millimetres | angstroms | * | 1.0E+07 |
| millimetres | picometres | * | 1.0E+09 |
| millimetres | femtometres | * | 1.0E+12 |
| nanometres | centimetres | * | 1.0E-07 |
| nanometres | millimetres | * | 1.0E-06 |
| nanometres | angstroms | * | 1.0E+01 |
| nanometres | picometres | * | 1.0E+03 |
| nanometres | femtometres | * | 1.0E+06 |
| angstroms | centimetres | * | 1.0E-08 |
| angstroms | millimetres | * | 1.0E-07 |
| angstroms | nanometres | * | 1.0E-01 |
| angstroms | picometres | * | 1.0E+02 |
| angstroms | femtometres | * | 1.0E+05 |
| picometres | centimetres | * | 1.0E-10 |
| picometres | millimetres | * | 1.0E-09 |
| picometres | nanometres | * | 1.0E-03 |
| picometres | angstroms | * | 1.0E-02 |
| picometres | femtometres | * | 1.0E+03 |
| femtometres | centimetres | * | 1.0E-13 |
| femtometres | millimetres | * | 1.0E-12 |
| femtometres | nanometres | * | 1.0E-06 |
| femtometres | angstroms | * | 1.0E-05 |
| femtometres | picometres | * | 1.0E-03 |
| reciprocal_centimetres | reciprocal_millimetres | * | 1.0E-01 |
| reciprocal_centimetres | reciprocal_nanometres | * | 1.0E-07 |
| reciprocal_centimetres | reciprocal_angstroms | * | 1.0E-08 |
| reciprocal_centimetres | reciprocal_picometres | * | 1.0E-10 |
| reciprocal_millimetres | reciprocal_centimetres | * | 1.0E+01 |
| reciprocal_millimetres | reciprocal_nanometres | * | 1.0E-06 |
| reciprocal_millimetres | reciprocal_angstroms | * | 1.0E-07 |
| reciprocal_millimetres | reciprocal_picometres | * | 1.0E-09 |
| reciprocal_nanometres | reciprocal_centimetres | * | 1.0E+07 |
| reciprocal_nanometres | reciprocal_millimetres | * | 1.0E+06 |
| reciprocal_nanometres | reciprocal_angstroms | * | 1.0E-01 |
| reciprocal_nanometres | reciprocal_picometres | * | 1.0E-03 |
| reciprocal_angstroms | reciprocal_centimetres | * | 1.0E+08 |
| reciprocal_angstroms | reciprocal_millimetres | * | 1.0E+07 |
| reciprocal_angstroms | reciprocal_nanometres | * | 1.0E+01 |
| reciprocal_angstroms | reciprocal_picometres | * | 1.0E-02 |
| reciprocal_picometres | reciprocal_centimetres | * | 1.0E+10 |
| reciprocal_picometres | reciprocal_millimetres | * | 1.0E+09 |
| reciprocal_picometres | reciprocal_nanometres | * | 1.0E+03 |
| reciprocal_picometres | reciprocal_angstroms | * | 1.0E+01 |
| nanometres_squared | angstroms_squared | * | 1.0E+02 |
| nanometres_squared | picometres_squared | * | 1.0E+06 |
| angstroms_squared | nanometres_squared | * | 1.0E-02 |
| angstroms_squared | picometres_squared | * | 1.0E+04 |
| angstroms_squared | 8pi2_angstroms_squared | * | 78.9568 |
| picometres_squared | nanometres_squared | * | 1.0E-06 |
| picometres_squared | angstroms_squared | * | 1.0E-04 |
| nanometres_cubed | angstroms_cubed | * | 1.0E+03 |
| nanometres_cubed | picometres_cubed | * | 1.0E+09 |
| angstroms_cubed | nanometres_cubed | * | 1.0E-03 |
| angstroms_cubed | picometres_cubed | * | 1.0E+06 |
| picometres_cubed | nanometres_cubed | * | 1.0E-09 |
| picometres_cubed | angstroms_cubed | * | 1.0E-06 |
| kilopascals | gigapascals | * | 1.0E-06 |
| gigapascals | kilopascals | * | 1.0E+06 |
| hours | minutes | * | 6.0E+01 |
| hours | seconds | * | 3.6E+03 |
| hours | microseconds | * | 3.6E+09 |
| minutes | hours | / | 6.0E+01 |
| minutes | seconds | * | 6.0E+01 |
| minutes | microseconds | * | 6.0E+07 |
| seconds | hours | / | 3.6E+03 |
| seconds | minutes | / | 6.0E+01 |
| seconds | microseconds | * | 1.0E+06 |
| microseconds | hours | / | 3.6E+09 |
| microseconds | minutes | / | 6.0E+07 |
| microseconds | seconds | / | 1.0E+06 |
| celsius | kelvins | - | 273.0 |
| kelvins | celsius | + | 273.0 |
| electrons_per_nanometres_cubed | electrons_per_angstroms_cubed | * | 1.0E+03 |
| electrons_per_nanometres_cubed | electrons_per_picometres_cubed | * | 1.0E+09 |
| electrons_per_angstroms_cubed | electrons_per_nanometres_cubed | * | 1.0E-03 |
| electrons_per_angstroms_cubed | electrons_per_picometres_cubed | * | 1.0E+06 |
| electrons_per_picometres_cubed | electrons_per_nanometres_cubed | * | 1.0E-09 |
| electrons_per_picometres_cubed | electrons_per_angstroms_cubed | * | 1.0E-06 |