Supporting Data mmcif_ma.dic

Dictionary Revision History

Version Revision Date Revision Description
1.4.1 2022-05-13
Changes (bv)
+ Updated enumerations for _ma_target_ref_db_details.db_name and _ma_template_ref_db_details.db_name
mmcif_ma.dic
1.4.0 2022-04-29
Changes (bv)
+ Updated enumerations for _ma_software_parameter.data_type and _ma_data.content_type
+ Added ma_data_ref_db
mmcif_ma.dic
1.3.9 2022-04-23
Changes (bv/sb)
+ Updated dictionary files organization
+ Updated description for _ma_template_details.template_auth_asym_id, _ma_template_details.template_label_asym_id
and _ma_template_details.template_label_entity_id
mmcif_ma.dic
1.3.8 2022-04-12
Changes (bv)
+ Added _ma_template_ref_db_details.db_version_date
mmcif_ma.dic
1.3.7 2022-04-11
Changes (bv)
+ Updated enumerations for _ma_data.content_type and _ma_associated_archive_file_details.file_format
+ Added ma_chem_comp_descriptor and _chem_comp.ma_provenance
+ Updated _category_group_list.description
mmcif_ma.dic
1.3.6 2022-03-04
Changes (bv)
+ Updated enumerations for _ma_qa_metric.type
+ Updated _category.mandatory_code for ma_model_list
+ Updated _item.mandatory_code for _ma_model_list.assembly_id
+ Updated parent-child relationships for item assembly_id in categories ma_model_list, ma_struct_assembly and ma_struct_assembly_details
+ Updated _item.mandatory code for _ma_template_details.template_label_entity_id and _ma_template_details.template_label_asym_id
+ Added _ma_template_details.template_auth_asym_id
mmcif_ma.dic
1.3.5 2022-02-14
Changes (bv)
+ Updated _datablock.description
+ Updated enumerations for _ma_entry_associated_files.file_format
mmcif_ma.dic
1.3.4 2022-01-18
Changes (bv)
+ Updated _item.mandatory_code for ma_data_group, ma_software_group
mmcif_ma.dic
1.3.3 2021-11-22
Changes (bv)
+ Added _ma_target_ref_db_details.gene_name, _ma_target_ref_db_details.seq_db_sequence_checksum, _ma_target_ref_db_details.seq_db_sequence_version_date
mmcif_ma.dic
1.3.2 2021-10-27
Changes (bv)
+ Updated _item.mandatory_code for _ma_qa_metric.software_group_id
+ Fixed typos
mmcif_ma.dic
1.3.1 2021-10-25
Changes (bv)
+ Added ma_associated_archive_file_details
mmcif_ma.dic
1.3.0 2021-10-22
Changes (bv)
+ Added ma_entry_associated_files
mmcif_ma.dic
1.2.9 2021-10-21
Changes (bv)
+ Updated enumerations for _ma_qa_metric.mode
mmcif_ma.dic
1.2.8 2021-10-20
Changes (bv)
+ Updated enumerations for _ma_target_ref_db_details.db_name
mmcif_ma.dic
1.2.7 2021-10-18
Changes (bv)
+ Added _entry.ma_collection_id, _ma_target_ref_db_details.ncbi_taxonomy_id, _ma_target_ref_db_details.organism_scientific, ma_qa_metric_local_pairwise
+ Updated _item.mandatory_code for _ma_protocol_step.input_data_group_id, _ma_protocol_step.output_data_group_id, _ma_protocol_step.software_group_id
+ Updated enumerations for _ma_target_ref_db_details.db_name, _ma_qa_metric.type
+ Changed _ma_protocol_step.method_type_other_details to _ma_protocol_step.details
+ Updated _category_key.name for ma_target_ref_db_details
mmcif_ma.dic
1.2.6 2021-09-17
Changes (bv)
+ Changed _ma_qa_metric_global.value to _ma_qa_metric_global.metric_value
+ Changed _ma_qa_metric_local.value to _ma_qa_metric_local.metric_value
mmcif_ma.dic
1.2.5 2020-05-21
Changes (bv)
+ Changed _category.mandatory_code to no for ma_restraints_group
mmcif_ma.dic
1.2.4 2018-07-27
Changes (jh/bv/jw/gt/sb)
+ Added _ma_template_non_poly.comp_id
+ Fixed syntax and typos
mmcif_ma.dic
1.2.3 2018-07-20
Changes (jh/bv/jw/gt/sb)
+ Updated MA_POLY_TEMPLATE_LIBRARY_LIST, MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
mmcif_ma.dic
1.2.2 2018-07-19
Changes (jh/bv/jw/gt/sb)
+ Added MA_QA_METRIC, MA_QA_METRIC_GLOBAL, MA_QA_METRIC_LOCAL
+ Added MA_SOFTWARE_GROUP
mmcif_ma.dic
1.2.1 2018-07-18
Changes (jh/bv/jw/gt/sb)
+ Added MA_POLY_TEMPLATE_LIBRARY_DETAILS, MA_POLY_TEMPLATE_LIBRARY_LIST
+ Added MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
+ Updated _item_sub_category.id for matrices and vectors
+ Updated MA_SOFTWARE_PARAMETER
mmcif_ma.dic
1.2.0 2018-07-17
Changes (jh/bv/jw/gt/sb)
+ Added MA_ALIGNMENT_INFO, MA_TARGET_ENTITY_INSTANCE
+ Revised MA_TEMPLATE_DETAILS, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
mmcif_ma.dic
1.1.9 2018-07-16
Changes (jh/bv/jw/gt/sb)
+ Revised MA_TEMPLATE_POLY_SEGMENT, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
mmcif_ma.dic
1.1.8 2018-07-16
Changes (jh/bv/jw/gt/sb)
+ Addressed requirements for coevolution MSA and predicted contacts
mmcif_ma.dic
1.1.7 2018-07-13
Changes (jh/bv/jw/gt/sb)
+ Revised MA_TEMPLATE_DETAILS, MA_TEMPLATE_POLY_SEGMENT, MA_TEMPLATE_POLY, MA_TEMPLATE_POLY_SEGMENT
+ Added MA_TEMPLATE_NON_POLY, MA_TEMPLATE_CUSTOMIZED
mmcif_ma.dic
1.1.6 2018-07-12
Changes (jh/bv/jw/gt/sb)
+ Revised MA_ALIGNMENT_DETAILS, MA_PROTOCOL_STEP, MA_TARGET_TEMPLATE_MAPPING
+ Added MA_SOFTWARE_PARAMETER
mmcif_ma.dic
1.1.5 2018-07-11
Changes (jh/bv/jw/gt/sb)
+ Revised MA_TARGET_TEMPLATE_MAPPING, MA_ALIGNMENT_DETAILS, MA_TEMPLATE_DETAILS
+ Revised MA_PDB_TEMPLATE, MA_TEMPLATE_COORD
+ Added MA_TEMPLATE_POLY_SEGMENT
mmcif_ma.dic
1.1.4 2018-07-10
Changes (jh/bv/jw/gt/sb)
+ Added MA_TARGET_TEMPLATE_MAPPING, MA_PDB_TEMPLATE_TRANS_MATRIX, MA_TARGET_STRUCT
+ Removed MA_STEP_CRITERIA
mmcif_ma.dic
1.1.3 2018-07-10
Changes (jh/bv/jw/gt/sb)
+ Added MA_PDB_TEMPLATE, MA_TARGET_REF_DB_DETAILS, MA_DATA_GROUP
mmcif_ma.dic
1.1.2 2018-07-09
Changes (jh/bv/jw/gt/sb)
+ Updated MA_MODEL_LIST, MA_STRUCT_ASSEMBLY, MA_PROTCOL_STEP
+ Removed MA_STEP_INPUT, MA_STEP_OUTPUT
mmcif_ma.dic
1.1.1 2018-07-06
Changes (jh/bv)
+ Release as initial version 1.1.1
mmcif_ma.dic
1.4.1 2022-05-13
Changes (bv)
+ Updated enumerations for _ma_target_ref_db_details.db_name and _ma_template_ref_db_details.db_name
mmcif_ma.dic
1.4.0 2022-04-29
Changes (bv)
+ Updated enumerations for _ma_software_parameter.data_type and _ma_data.content_type
+ Added ma_data_ref_db
mmcif_ma.dic
1.3.9 2022-04-23
Changes (bv/sb)
+ Updated dictionary files organization
+ Updated description for _ma_template_details.template_auth_asym_id, _ma_template_details.template_label_asym_id
and _ma_template_details.template_label_entity_id
mmcif_ma.dic
1.3.8 2022-04-12
Changes (bv)
+ Added _ma_template_ref_db_details.db_version_date
mmcif_ma.dic
1.3.7 2022-04-11
Changes (bv)
+ Updated enumerations for _ma_data.content_type and _ma_associated_archive_file_details.file_format
+ Added ma_chem_comp_descriptor and _chem_comp.ma_provenance
+ Updated _category_group_list.description
mmcif_ma.dic
1.3.6 2022-03-04
Changes (bv)
+ Updated enumerations for _ma_qa_metric.type
+ Updated _category.mandatory_code for ma_model_list
+ Updated _item.mandatory_code for _ma_model_list.assembly_id
+ Updated parent-child relationships for item assembly_id in categories ma_model_list, ma_struct_assembly and ma_struct_assembly_details
+ Updated _item.mandatory code for _ma_template_details.template_label_entity_id and _ma_template_details.template_label_asym_id
+ Added _ma_template_details.template_auth_asym_id
mmcif_ma.dic
1.3.5 2022-02-14
Changes (bv)
+ Updated _datablock.description
+ Updated enumerations for _ma_entry_associated_files.file_format
mmcif_ma.dic
1.3.4 2022-01-18
Changes (bv)
+ Updated _item.mandatory_code for ma_data_group, ma_software_group
mmcif_ma.dic
1.3.3 2021-11-22
Changes (bv)
+ Added _ma_target_ref_db_details.gene_name, _ma_target_ref_db_details.seq_db_sequence_checksum, _ma_target_ref_db_details.seq_db_sequence_version_date
mmcif_ma.dic
1.3.2 2021-10-27
Changes (bv)
+ Updated _item.mandatory_code for _ma_qa_metric.software_group_id
+ Fixed typos
mmcif_ma.dic
1.3.1 2021-10-25
Changes (bv)
+ Added ma_associated_archive_file_details
mmcif_ma.dic
1.3.0 2021-10-22
Changes (bv)
+ Added ma_entry_associated_files
mmcif_ma.dic
1.2.9 2021-10-21
Changes (bv)
+ Updated enumerations for _ma_qa_metric.mode
mmcif_ma.dic
1.2.8 2021-10-20
Changes (bv)
+ Updated enumerations for _ma_target_ref_db_details.db_name
mmcif_ma.dic
1.2.7 2021-10-18
Changes (bv)
+ Added _entry.ma_collection_id, _ma_target_ref_db_details.ncbi_taxonomy_id, _ma_target_ref_db_details.organism_scientific, ma_qa_metric_local_pairwise
+ Updated _item.mandatory_code for _ma_protocol_step.input_data_group_id, _ma_protocol_step.output_data_group_id, _ma_protocol_step.software_group_id
+ Updated enumerations for _ma_target_ref_db_details.db_name, _ma_qa_metric.type
+ Changed _ma_protocol_step.method_type_other_details to _ma_protocol_step.details
+ Updated _category_key.name for ma_target_ref_db_details
mmcif_ma.dic
1.2.6 2021-09-17
Changes (bv)
+ Changed _ma_qa_metric_global.value to _ma_qa_metric_global.metric_value
+ Changed _ma_qa_metric_local.value to _ma_qa_metric_local.metric_value
mmcif_ma.dic
1.2.5 2020-05-21
Changes (bv)
+ Changed _category.mandatory_code to no for ma_restraints_group
mmcif_ma.dic
1.2.4 2018-07-27
Changes (jh/bv/jw/gt/sb)
+ Added _ma_template_non_poly.comp_id
+ Fixed syntax and typos
mmcif_ma.dic
1.2.3 2018-07-20
Changes (jh/bv/jw/gt/sb)
+ Updated MA_POLY_TEMPLATE_LIBRARY_LIST, MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
mmcif_ma.dic
1.2.2 2018-07-19
Changes (jh/bv/jw/gt/sb)
+ Added MA_QA_METRIC, MA_QA_METRIC_GLOBAL, MA_QA_METRIC_LOCAL
+ Added MA_SOFTWARE_GROUP
mmcif_ma.dic
1.2.1 2018-07-18
Changes (jh/bv/jw/gt/sb)
+ Added MA_POLY_TEMPLATE_LIBRARY_DETAILS, MA_POLY_TEMPLATE_LIBRARY_LIST
+ Added MA_POLY_TEMPLATE_LIBRARY_COMPONENTS
+ Updated _item_sub_category.id for matrices and vectors
+ Updated MA_SOFTWARE_PARAMETER
mmcif_ma.dic
1.2.0 2018-07-17
Changes (jh/bv/jw/gt/sb)
+ Added MA_ALIGNMENT_INFO, MA_TARGET_ENTITY_INSTANCE
+ Revised MA_TEMPLATE_DETAILS, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
mmcif_ma.dic
1.1.9 2018-07-16
Changes (jh/bv/jw/gt/sb)
+ Revised MA_TEMPLATE_POLY_SEGMENT, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS
mmcif_ma.dic
1.1.8 2018-07-16
Changes (jh/bv/jw/gt/sb)
+ Addressed requirements for coevolution MSA and predicted contacts
mmcif_ma.dic
1.1.7 2018-07-13
Changes (jh/bv/jw/gt/sb)
+ Revised MA_TEMPLATE_DETAILS, MA_TEMPLATE_POLY_SEGMENT, MA_TEMPLATE_POLY, MA_TEMPLATE_POLY_SEGMENT
+ Added MA_TEMPLATE_NON_POLY, MA_TEMPLATE_CUSTOMIZED
mmcif_ma.dic
1.1.6 2018-07-12
Changes (jh/bv/jw/gt/sb)
+ Revised MA_ALIGNMENT_DETAILS, MA_PROTOCOL_STEP, MA_TARGET_TEMPLATE_MAPPING
+ Added MA_SOFTWARE_PARAMETER
mmcif_ma.dic
1.1.5 2018-07-11
Changes (jh/bv/jw/gt/sb)
+ Revised MA_TARGET_TEMPLATE_MAPPING, MA_ALIGNMENT_DETAILS, MA_TEMPLATE_DETAILS
+ Revised MA_PDB_TEMPLATE, MA_TEMPLATE_COORD
+ Added MA_TEMPLATE_POLY_SEGMENT
mmcif_ma.dic
1.1.4 2018-07-10
Changes (jh/bv/jw/gt/sb)
+ Added MA_TARGET_TEMPLATE_MAPPING, MA_PDB_TEMPLATE_TRANS_MATRIX, MA_TARGET_STRUCT
+ Removed MA_STEP_CRITERIA
mmcif_ma.dic
1.1.3 2018-07-10
Changes (jh/bv/jw/gt/sb)
+ Added MA_PDB_TEMPLATE, MA_TARGET_REF_DB_DETAILS, MA_DATA_GROUP
mmcif_ma.dic
1.1.2 2018-07-09
Changes (jh/bv/jw/gt/sb)
+ Updated MA_MODEL_LIST, MA_STRUCT_ASSEMBLY, MA_PROTCOL_STEP
+ Removed MA_STEP_INPUT, MA_STEP_OUTPUT
mmcif_ma.dic
1.1.1 2018-07-06
Changes (jh/bv)
+ Release as initial version 1.1.1
mmcif_ma.dic
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]* A set of 3x4 matrices separated by spaces and newlines on each line.
Final newline optional. Optional spaces at start of lines. Blank lines accepted.
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]* A 3x4 matrix separated by spaces and newlines on each line.
Final newline optional. Optional spaces at start of lines. Blank lines accepted.
any char .* A catch all for items that may take any form...
asym_id char [A-Za-z0-9]+ A single chain or asym ids.
atcode char [][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* Character data type for atom names ...
author char [A-Za-z0-9_]+(( |-|'|\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\.(-?[A-Za-z0-9_]+\.)*$ Author name in PDB format: Taylor, C.A.
binary char \n--CIF-BINARY-FORMAT-SECTION--\n\
[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\
\n--CIF-BINARY-FORMAT-SECTION----
binary items are presented as MIME-like ascii-encoded
sections in an imgCIF. In a CBF, raw octet streams
are used to convey the same information.
boolean char YES|NO Boolean type
citation_doi char 10\..* Citation DOI specification.
code char [][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words ...
code30 char .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.? A string value, not allowed to exceed 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)))) Deposition specific date with better checking
deposition_email uchar [a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\.[a-zA-Z0-9.-]+ code item types/single words (case insensitive) ...
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]?)|(.-))))*
Approximate format of Enzyme Commission EC number. 1.2.3.4 with
optional parts.
email uchar [_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
emd_id char EMD-[0-9]{4,} EMDB code
exp_data_doi char 10\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+ Experimental dataset DOI
fax uchar [_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
float numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? float item types are the subset of numbers that are the floating
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]+)?)? int item types are the subset of numbers that are the floating
numbers.
id_list char [A-Za-z0-9]+(,[A-Za-z0-9]+)* A list of comma separated chain or asym ids.
id_list_spc char [ \t]*[A-Za-z0-9]+([ \t]*,[ \t]*[A-Za-z0-9]+)*[ \t]* A list of comma separated chain or asym ids with optional spaces.
idname uchar [_A-Za-z0-9]+ idname item types take the form...
int numb [+-]?[0-9]+ int item types are the subset of numbers that are the negative
or positive integers.
int-range numb [+-]?[0-9]+-[+-]?[0-9]+ range of integer item types are the subset of numbers that are the negative
or positive integers.
line char [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items ...
name uchar _[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+ name item types take the form...
operation_expression char [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* sequence of parenthetical integer ranges and character codes
orcid_id char [0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4}) ORCID pattern - dddd-dddd-dddd-dddd|dddX
pdb_id char ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8}) PDB code (upper cases)
pdbx_PDB_obsoleted_db_id char [0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})* List of PDB ids for obsoletion - space separated
pdbx_related_db_id char [][_.:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words without semi-colon or comma ...
phone uchar [_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
point_group char (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I) Point group symmetry in Schoenflies notation
point_group_helical char [CD][1-9][0-9]* Point group symmetry for helices in Schoenflies notation
point_symmetry char [CD][1-9]|[CD][1-9][0-9]*|T|O|I Encodes point symmetry as Cn, Dn, T, O, or I (case sensitive), where n is a positive integer.
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 code sequence supporting parenthetical modified residues with 3-letter codes
sequence_dep char [a-zA-Z0-9\t \r\n\v\f\(\)]+$ Deposition specific one letter code
symmetry_operation char [-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+ Allowed characters for use in symmetry operation such as 1/2-x,y,1/2-z
symop char ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? symop item types take the form n_klm, where n refers to the
symmetry operation that is applied to the coordinates in the
ATOM_SITE category identified by _atom_site_label. It must
match a number given in _symmetry_equiv_pos_site_id.

k, l, and m refer to the translations that are subsequently
applied to the symmetry transformed coordinates to generate
the atom used. These translations (x,y,z) are related to
(k,l,m) by
k = 5 + x
l = 5 + y
m = 5 + z
By adding 5 to the translations, the use of negative numbers
is avoided.
text char [][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* text item types / multi-line text ...
uchar1 uchar [+]?[A-Za-z0-9]
data item for 1 character codes
uchar3 uchar [+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?
data item for 3 character codes
ucode uchar [][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
ucode-alphanum-csv uchar [A-Za-z0-9]+(,[A-Za-z0-9]+)? comma separated alpha numeric codes (single words) (case insensitive) ...
uline uchar [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items (case insensitive)...
yyyy-mm-dd char [0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]
Standard format for CIF dates.
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])?
Standard format for CIF dates with optional time stamp.
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 Identifier Description
cartesian_coordinate The collection of x, y, and z components of a position specified
with reference 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 reference to a
Cartesian (orthogonal angstrom) coordinate system.
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.
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.
eigendecomposition The collection of items making up the Eigendecomposition of a
matrix. For an n x n matrix, instances of this subcategory will
consist of n Eigenvectors of dimension n, and n Eigenvalues.
fractional_coordinate The collection of x, y, and z components of a position specified
with reference 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 reference to unit cell
directions.
matrix The collection of elements of a matrix.
miller_index The collection of h, k, and l components of the Miller index of
a reflection.
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.
unit_vector The collection of elements of a vector whose norm equals 1.
vector The collection of elements of a vector.
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 kelvins
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