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diffrn-data-set-extension-v2.dic
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diffrn-data-set-extension-v2.dic
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#
# File: diffrn-data-set-extension-v2.dic
# Date: 6-Oct-2016 J. Westbrook
#
# Draft PDBx/mmCIF extension dictionary supporting the PDBx/mmCIF Deposition Working Group
# diffraction reflection data proposal from Sep 19, 2016 Cambridge meeting.
#
# Updates:
# 2016-11-07: Add pdbx_diffrn_data_section_experiment and _pdbx_diffrn_data_section_site
# 2016-12-23: Updates from 21-Dec-2016 WG conference call
# 2017-01-03: Add category group diffrn_data_set_group and category pdbx_diffrn_merge_stat_shell
# 2017-01-20: corrected item_enumeration for _pdbx_diffrn_data_section.type_scaled
# 2017-07-12: remove boundary values on _pdbx_diffrn_image_proc.phi_value
# 2917-07-17: replace items names d_resolution_* with d_limit_* and update related definitions.
# add item _pdbx_diffrn_merge_rejected_list.details
# add items _pdbx_diffrn_merge_image_list.image_id_begin and _pdbx_diffrn_merge_image_list.image_id_end
# add items _pdbx_diffrn_unmerged_cell.Bravais_lattice
# add items _pdbx_diffrn_unmerged_refln.scan_id and _pdbx_diffrn_unmerged_refln.scale_value
# add category pdbx_diffrn_scan
#
### -----------------------------------------------------------------------------------
###
#
#data_diffrn-data-set-extension
save_pdbx_diffrn_data_section
_category.description
; The pdbx_diffrn_data_section category records the contents of a diffraction
data section.
;
_category.id 'pdbx_diffrn_data_section'
_category.mandatory_code no
loop_
_category_key.name '_pdbx_diffrn_data_section.id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
#
_pdbx_diffrn_data_section.id 'ds-merged-1'
_pdbx_diffrn_data_section.type_scattering 'x-ray'
_pdbx_diffrn_data_section.type_merged 'true'
_pdbx_diffrn_data_section.type_scaled 'true'
_pdbx_diffrn_data_section.details 'Optional details describing this example diffraction data section'
;
_pdbx_category_context.type WWPDB_DIFFRN_DATA
_pdbx_category_context.category_id 'pdbx_diffrn_data_section'
save_
save__pdbx_diffrn_data_section.id
_item_description.description
; The value of _pdbx_diffrn_data_section.id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_data_section.id'
_item.category_id 'pdbx_diffrn_data_section'
_item.mandatory_code yes
_item_type.code code
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_data_section.type_scattering
_item_description.description
; The diffraction scattering type.
;
_item.name '_pdbx_diffrn_data_section.type_scattering'
_item.category_id 'pdbx_diffrn_data_section'
_item.mandatory_code yes
_item_type.code code
loop_
_item_enumeration.value
'x-ray' 'neutron' 'electron'
#
_item_examples.case 'x-ray'
save_
save__pdbx_diffrn_data_section.type_merged
_item_description.description
; A flag to indicate merged diffraction data.
;
_item.name '_pdbx_diffrn_data_section.type_merged'
_item.category_id 'pdbx_diffrn_data_section'
_item.mandatory_code yes
_item_type.code code
loop_
_item_enumeration.value 'true'
'false'
#
_item_examples.case 'true'
save_
save__pdbx_diffrn_data_section.type_scaled
_item_description.description
; A flag to indicate scaled diffraction data.
;
_item.name '_pdbx_diffrn_data_section.type_scaled'
_item.category_id 'pdbx_diffrn_data_section'
_item.mandatory_code yes
_item_type.code code
loop_
_item_enumeration.value
'true' 'false'
#
_item_examples.case 'true'
save_
save__pdbx_diffrn_data_section.details
_item_description.description
; Additional details describing the contents of the diffraction data set.
;
_item.name '_pdbx_diffrn_data_section.details'
_item.category_id 'pdbx_diffrn_data_section'
_item.mandatory_code no
_item_type.code text
#
_item_examples.case 'Optional details describing this example diffraction data section'
save_
### -----------------------------------------------------------------------------------
###
save_pdbx_diffrn_data_section_index
_category.description
; The pdbx_diffrn_data_section_index category records an index
of the parent or primary data sections contributing to the contents to
a target data section.
;
_category.id 'pdbx_diffrn_data_section_index'
_category.mandatory_code no
loop_
_category_key.name '_pdbx_diffrn_data_section_index.data_section_id'
'_pdbx_diffrn_data_section_index.parent_data_section_id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
loop_
_pdbx_diffrn_data_section_index.data_section_id
_pdbx_diffrn_data_section_index.parent_data_section_id
'ds-merged-1' ds-unmerged-1'
'ds-merged-1' ds-unmerged-2'
;
_pdbx_category_context.type WWPDB_DIFFRN_DATA
_pdbx_category_context.category_id 'pdbx_diffrn_data_section_index'
save_
save__pdbx_diffrn_data_section_index.data_section_id
_item_description.description
; The value of data_set_id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_data_section_index.data_section_id'
_item.category_id pdbx_diffrn_data_section_index
_item.mandatory_code yes
_item_type.code code
#
_item_linked.child_name '_pdbx_diffrn_data_section_index.data_section_id'
_item_linked.parent_name '_pdbx_diffrn_data_section.id'
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_data_section_index.parent_data_section_id
_item_description.description
; The value of parent_data_set_id identifies a parent or contributing data section.
;
_item.name '_pdbx_diffrn_data_section_index.parent_data_section_id'
_item.category_id pdbx_diffrn_data_section_index
_item.mandatory_code yes
_item_type.code code
#
_item_examples.case 'ds-unmerged-1'
save_
### -----------------------------------------------------------------------------------
###
save_pdbx_diffrn_data_section_experiment
_category.description
; The pdbx_diffrn_data_section_experiment category records an admin
of the parent or primary data sections contributing to the contents to
a target data section.
;
_category.id 'pdbx_diffrn_data_section_experiment'
_category.mandatory_code no
loop_
_category_key.name '_pdbx_diffrn_data_section_experiment.data_section_id'
'_pdbx_diffrn_data_section_experiment.ordinal'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
loop_
_pdbx_diffrn_data_section_experiment.ordinal
_pdbx_diffrn_data_section_experiment.data_section_id
_pdbx_diffrn_data_section_experiment.proposal_id
1 'ds-unmerged-1' 1234A
;
_pdbx_category_context.type WWPDB_DIFFRN_DATA
_pdbx_category_context.category_id 'pdbx_diffrn_data_section_experiment'
save_
save__pdbx_diffrn_data_section_experiment.data_section_id
_item_description.description
; The value of data_set_id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_data_section_experiment.data_section_id'
_item.category_id pdbx_diffrn_data_section_experiment
_item.mandatory_code yes
_item_type.code code
#
_item_linked.child_name '_pdbx_diffrn_data_section_experiment.data_section_id'
_item_linked.parent_name '_pdbx_diffrn_data_section.id'
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_data_section_experiment.ordinal
_item_description.description
; Ordinal index for the admin section.
;
_item.name '_pdbx_diffrn_data_section_experiment.ordinal'
_item.category_id pdbx_diffrn_data_section_experiment
_item.mandatory_code yes
_item_type.code int
#
_item_examples.case '1'
save_
save__pdbx_diffrn_data_section_experiment.proposal_id
_item_description.description
; A site specific 'proposal' identifier for this dataset.
;
_item.name '_pdbx_diffrn_data_section_experiment.proposal_id'
_item.category_id pdbx_diffrn_data_section_experiment
_item.mandatory_code no
_item_type.code line
#
_item_examples.case '1124A'
save_
save__pdbx_diffrn_data_section_experiment.details
_item_description.description
; A description of any additional details with the data collection
;
_item.name '_pdbx_diffrn_data_section_experiment.details'
_item.category_id pdbx_diffrn_data_section_experiment
_item.mandatory_code no
_item_type.code line
#
save_
### -----------------------------------------------------------------------------------
###
save_pdbx_diffrn_data_section_site
_category.description
; This pdbx_diffrn_data_section_site category records the site that data collection occured.
;
_category.id 'pdbx_diffrn_data_section_site'
_category.mandatory_code no
_category_key.name '_pdbx_diffrn_data_section_site.data_section_id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
loop_
_pdbx_diffrn_data_section_site.data_section_id
_pdbx_diffrn_data_section_site.instrument
_pdbx_diffrn_data_section_site.collection_date
_pdbx_diffrn_data_section_site.detector
_pdbx_diffrn_data_section_site.detector_type
_pdbx_diffrn_data_section_site.radiation_source
'ds-unmerged-1' APS 14-BM-C' 2016-09-11 'ADSC QUANTUM 315' CCD synchrotron
;
_pdbx_category_context.type WWPDB_DIFFRN_DATA
_pdbx_category_context.category_id 'pdbx_diffrn_data_section_site'
save_
save__pdbx_diffrn_data_section_site.data_section_id
_item_description.description
; The value of data_set_id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_data_section_site.data_section_id'
_item.category_id pdbx_diffrn_data_section_site
_item.mandatory_code yes
_item_type.code code
#
_item_linked.child_name '_pdbx_diffrn_data_section_site.data_section_id'
_item_linked.parent_name '_pdbx_diffrn_data_section.id'
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_data_section_site.instrument
_item_description.description
; The name of instrument used for data collection including the facility, beamline
or apparatus name.
;
_item.name '_pdbx_diffrn_data_section_site.instrument'
_item.category_id pdbx_diffrn_data_section_site
_item.mandatory_code no
_item_type.code line
#
_item_examples.case 'APS 14-BM-C'
#
# Enumerations to be included ...
#
save_
save__pdbx_diffrn_data_section_site.collection_date
_item_description.description
; The date that data collection starts
;
_item.name '_pdbx_diffrn_data_section_site.collection_date'
_item.category_id pdbx_diffrn_data_section_site
_item.mandatory_code no
_item_type.code yyyy-mm-dd:hh:mm-flex
_item_examples.case '1996-12-25'
#
save_
save__pdbx_diffrn_data_section_site.detector
_item_description.description
; Detector used for data collection
;
_item.name '_pdbx_diffrn_data_section_site.detector'
_item.category_id pdbx_diffrn_data_section_site
_item.mandatory_code no
_item_type.code line
#
_item_examples.case 'ADSC QUANTUM 315'
loop_
_item_enumeration.value 'ADSC QUANTUM 315'
# ...
save_
save__pdbx_diffrn_data_section_site.detector_type
_item_description.description
; Detector type used for data collection
;
_item.name '_pdbx_diffrn_data_section_site.detector_type'
_item.category_id pdbx_diffrn_data_section_site
_item.mandatory_code no
_item_type.code line
#
_item_examples.case 'CCD'
loop_
_item_enumeration.value 'CCD' 'CMOS' 'PIXEL'
# ...
save_
save__pdbx_diffrn_data_section_site.radiation_source
_item_description.description
; Detector type used for data collection
;
_item.name '_pdbx_diffrn_data_section_site.radiation_source'
_item.category_id pdbx_diffrn_data_section_site
_item.mandatory_code no
_item_type.code line
#
loop_
_item_examples.case 'sealed X-ray tube'
'nuclear reactor'
'spallation source'
'electron microscope'
'rotating-anode X-ray tube'
'synchrotron'
'X-ray free electron laser'
# ...
save_
## -----------------------------------------------------------------------------------
###
save_pdbx_diffrn_merged_cell
_category.description
; Data items in the pdbx_diffrn_merged_cell category record details about the
crystallographic cell parameters for this merged data set
;
_category.id pdbx_diffrn_merged_cell
_category.mandatory_code no
_category_key.name '_pdbx_diffrn_merged_cell.data_section_id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
_pdbx_diffrn_merged_cell.data_section_id 'ds-merged-1'
_pdbx_diffrn_merged_cell.cell_length_a 51.3940
_pdbx_diffrn_merged_cell.cell_length_b 109.0130
_pdbx_diffrn_merged_cell.cell_length_c 137.3070
_pdbx_diffrn_merged_cell.cell_angle_alpha 90.0000
_pdbx_diffrn_merged_cell.cell_angle_beta 90.0000
_pdbx_diffrn_merged_cell.cell_angle_gamma 90.0000
;
_pdbx_category_context.type WWPDB_DIFFRN_DATA
_pdbx_category_context.category_id 'pdbx_diffrn_data_section_index'
save_
save__pdbx_diffrn_merged_cell.data_section_id
_item_description.description
; The value of data_section_id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_merged_cell.data_section_id'
_item.category_id 'pdbx_diffrn_merged_cell'
_item.mandatory_code yes
_item_type.code code
#
_item_linked.child_name '_pdbx_diffrn_merged_cell.data_section_id'
_item_linked.parent_name '_pdbx_diffrn_data_section.id'
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_merged_cell.cell_angle_alpha
_item_description.description
; Unit-cell angle alpha in degrees.
;
_item.name '_pdbx_diffrn_merged_cell.cell_angle_alpha'
_item.category_id pdbx_diffrn_merged_cell
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_pdbx_diffrn_merged_cell.cell_angle_beta'
'_pdbx_diffrn_merged_cell.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__pdbx_diffrn_merged_cell.cell_angle_beta
_item_description.description
; Unit-cell angle beta in degrees.
;
_item.name '_pdbx_diffrn_merged_cell.cell_angle_beta'
_item.category_id pdbx_diffrn_merged_cell
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_pdbx_diffrn_merged_cell.cell_angle_alpha'
'_pdbx_diffrn_merged_cell.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__pdbx_diffrn_merged_cell.cell_angle_gamma
_item_description.description
; Unit-cell angle gamma in degrees.
;
_item.name '_pdbx_diffrn_merged_cell.cell_angle_gamma'
_item.category_id pdbx_diffrn_merged_cell
_item.mandatory_code no
_item_default.value 90.0
loop_
_item_dependent.dependent_name
'_pdbx_diffrn_merged_cell.cell_angle_alpha'
'_pdbx_diffrn_merged_cell.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_type_conditions.code esd
_item_units.code degrees
save_
save__pdbx_diffrn_merged_cell.cell_length_a
_item_description.description
; Unit-cell length a in angstroms.
;
_item.name '_pdbx_diffrn_merged_cell.cell_length_a'
_item.category_id pdbx_diffrn_merged_cell
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_pdbx_diffrn_merged_cell.cell_length_b'
'_pdbx_diffrn_merged_cell.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__pdbx_diffrn_merged_cell.cell_length_b
_item_description.description
; Unit-cell length b reported in angstroms.
;
_item.name '_pdbx_diffrn_merged_cell.cell_length_b'
_item.category_id pdbx_diffrn_merged_cell
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_pdbx_diffrn_merged_cell.cell_length_a'
'_pdbx_diffrn_merged_cell.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__pdbx_diffrn_merged_cell.cell_length_c
_item_description.description
; Unit-cell length c reported in angstroms.
;
_item.name '_pdbx_diffrn_merged_cell.cell_length_c'
_item.category_id pdbx_diffrn_merged_cell
_item.mandatory_code no
loop_
_item_dependent.dependent_name
'_pdbx_diffrn_merged_cell.cell_length_a'
'_pdbx_diffrn_merged_cell.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__pdbx_diffrn_merged_cell.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 = _pdbx_diffrn_merged_cell.cell_length_a
b = _pdbx_diffrn_merged_cell.cell_length_b
c = _pdbx_diffrn_merged_cell.cell_length_c
alpha = _pdbx_diffrn_merged_cell.cell_angle_alpha
beta = _pdbx_diffrn_merged_cell.cell_angle_beta
gamma = _pdbx_diffrn_merged_cell.cell_angle_gamma
;
_item.name '_pdbx_diffrn_merged_cell.cell_volume'
_item.category_id pdbx_diffrn_merged_cell
_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_cubed
save_
### -----------------------------------------------------------------------------------
###
save_pdbx_diffrn_symmetry
_category.description
; Data items in the category record details about the space-group symmetry.
;
_category.id pdbx_diffrn_symmetry
_category.mandatory_code no
_category_key.name '_pdbx_diffrn_symmetry.data_section_id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
_pdbx_diffrn_symmetry.data_section_id 'ds-merged-1'
_pdbx_diffrn_symmetry.space_group_name_H-M 'P 21 21 21'
#
;
save_
save__pdbx_diffrn_symmetry.data_section_id
_item_description.description
; The value of data_section_id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_symmetry.data_section_id'
_item.category_id 'pdbx_diffrn_symmetry'
_item.mandatory_code yes
_item_type.code code
#
_item_linked.child_name '_pdbx_diffrn_symmetry.data_section_id'
_item_linked.parent_name '_pdbx_diffrn_data_section.id'
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_symmetry.space_group_name_H-M
_item_description.description
; Hermann-Mauguin space-group symbol.
;
_item.name '_pdbx_diffrn_symmetry.space_group_name_H-M'
_item.category_id pdbx_diffrn_symmetry
_item.mandatory_code yes
_item_type.code line
loop_
_item_examples.case
'P 1'
'P 1-'
'P 2'
'P 1 2 1'
'P 1 1 2'
'P 2 2 2'
'P 2 3'
'P 2 2 21'
'P 2 21 21'
'P 21'
'P 1 21 1'
'P 1 21/c 1'
'P 1 1 21'
'P 21(C)'
'P 21 2 21'
'P 21 3'
'P 21 21 2'
'P 21 21 21'
save_
### -----------------------------------------------------------------------------------
##
save_pdbx_diffrn_merge_wavelength_list
_category.description
; Data items in the pdbx_diffrn_merge_wavelength_list category
record the wavelength(s) of the radiation used to measure the
diffraction intensities in this merged data set.
;
_category.id pdbx_diffrn_merge_wavelength_list
_category.mandatory_code no
_category_key.name '_pdbx_diffrn_merge_wavelength_list.id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
#
loop_
_pdbx_diffrn_merge_wavelength_list.id
_pdbx_diffrn_merge_wavelength_list.wavelength
1 0.91837
;
save_
save__pdbx_diffrn_merge_wavelength_list.id
_item_description.description
; The code identifying each value of _pdbx_diffrn_merge_wavelength_list.wavelength.
;
_item.name '_pdbx_diffrn_merge_wavelength_list.id'
_item.category_id pdbx_diffrn_merge_wavelength_list
_item.mandatory_code yes
_item_type.code int
loop_
_item_examples.case 1 2 3
save_
save__pdbx_diffrn_merge_wavelength_list.wavelength
_item_description.description
; The radiation wavelength in angstroms.
;
_item.name '_pdbx_diffrn_merge_wavelength_list.wavelength'
_item.category_id pdbx_diffrn_merge_wavelength_list
_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_pdbx_diffrn_merge_stat
_category.description
; Data items in the pdbx_diffrn_merge_stat category record details about the
reflection data in this merged data set.
;
_category.id pdbx_diffrn_merge_stat
_category.mandatory_code no
_category_key.name '_pdbx_diffrn_merge_stat.data_section_id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
_pdbx_diffrn_merge_stat.data_section_id 'ds-merge-1'
_pdbx_diffrn_merge_stat.d_limit_high 1.32
_pdbx_diffrn_merge_stat.d_limit_low 150.0
_pdbx_diffrn_merge_stat.number_obs 300000
_pdbx_diffrn_merge_stat.number_all 308123
_pdbx_diffrn_merge_stat.mean_I_over_sigI_all 10.7
_pdbx_diffrn_merge_stat.Rmerge_all 0.069
_pdbx_diffrn_merge_stat.Rpim_I_all 0.033
_pdbx_diffrn_merge_stat.CC_half_all 0.999
_pdbx_diffrn_merge_stat.percent_possible_obs 98.2
;
save_
save__pdbx_diffrn_merge_stat.data_section_id
_item_description.description
; The value of data_section_id uniquely identifies a data section.
;
_item.name '_pdbx_diffrn_merge_stat.data_section_id'
_item.category_id 'pdbx_diffrn_merge_stat'
_item.mandatory_code yes
_item_type.code code
#
_item_linked.child_name '_pdbx_diffrn_merge_stat.data_section_id'
_item_linked.parent_name '_pdbx_diffrn_data_section.id'
#
_item_examples.case 'ds-merged-1'
save_
save__pdbx_diffrn_merge_stat.d_limit_high
_item_description.description
; The smallest value for the interplanar spacings for
the reflection data. This is called the highest resolution.
;
_item.name '_pdbx_diffrn_merge_stat.d_limit_high'
_item.category_id pdbx_diffrn_merge_stat
_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__pdbx_diffrn_merge_stat.d_limit_low
_item_description.description
; The largest value for the interplanar spacings for the
reflection data. This is called the lowest resolution.
;
_item.name '_pdbx_diffrn_merge_stat.d_limit_low'
_item.category_id pdbx_diffrn_merge_stat
_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__pdbx_diffrn_merge_stat.details
_item_description.description
; A description of reflection data not covered by other data
names.
;
_item.name '_pdbx_diffrn_merge_stat.details'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
_item_type.code text
save_
save__pdbx_diffrn_merge_stat.number_all
_item_description.description
; The total number of reflections contributing to this data set.
;
_item.name '_pdbx_diffrn_merge_stat.number_all'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum . 0
0 0
_item_type.code int
save_
save__pdbx_diffrn_merge_stat.number_obs
_item_description.description
; The number of reflections satisfying the observed criteria.
;
_item.name '_pdbx_diffrn_merge_stat.number_obs'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum . 0
0 0
_item_type.code int
save_
save__pdbx_diffrn_merge_stat.observed_criterion_I_max
_item_description.description
; The criterion used to classify a reflection as 'observed'
expressed as an upper limit for the value of I.
;
_item.name '_pdbx_diffrn_merge_stat.observed_criterion_I_max'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.observed_criterion_I_min
_item_description.description
; The criterion used to classify a reflection as 'observed'
expressed as a lower limit for the value of I.
;
_item.name '_pdbx_diffrn_merge_stat.observed_criterion_I_min'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.observed_criterion_sigma_I
_item_description.description
; The criterion used to classify a reflection as 'observed'
expressed as a multiple of the value of sigma(I).
;
_item.name '_pdbx_diffrn_merge_stat.observed_criterion_sigma_I'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.percent_possible_obs
_item_description.description
; The percentage of geometrically possible reflections that satisfy
the resolution limits established by _pdbx_diffrn_merge_stat.d_limit_high and _pdbx_diffrn_merge_stat.d_limit_low and the observation limit established
in creating this data set.
;
_item.name '_pdbx_diffrn_merge_stat.percent_possible_obs'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum 100.0 100.0
100.0 0.0
0.0 0.0
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.mean_I_over_sigI_all
_item_description.description
; The mean of the ratio of the intensities of all reflections
in this shell to the mean of the standard uncertainties of the
intensities of all reflections.
;
_item.name '_pdbx_diffrn_merge_stat.mean_I_over_sigI_all'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.Rmerge_all
_item_description.description
; Residual factor Rmerge for all reflections that satisfy the
resolution limits established by _pdbx_diffrn_merge_stat.d_limit_high
and _pdbx_diffrn_merge_stat.d_limit_low.
;
_item.name '_pdbx_diffrn_merge_stat.Rmerge_all'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum . 0.0
0.0 0.0
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.Rpim_I_all
_item_description.description
; The precision-indicating merging R factor value Rpim,
for merging all intensities in this data set.
Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
Biol. 4, 269-275.
Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
30, 203-205.
Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
;
_item.name '_pdbx_diffrn_merge_stat.Rpim_I_all'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
loop_
_item_range.maximum
_item_range.minimum . 0.0
0.0 0.0
_item_type.code float
save_
save__pdbx_diffrn_merge_stat.CC_half_all
_item_description.description
; The Pearson's correlation coefficient expressed as a decimal value
between the average intensities from randomly selected
half-datasets.
Ref: Karplus & Diederichs (2012), Science 336, 1030-33
;
_item.name '_pdbx_diffrn_merge_stat.CC_half_all'
_item.category_id pdbx_diffrn_merge_stat
_item.mandatory_code no
_item_type.code float
loop_
_item_range.minimum
_item_range.maximum
-1.0 -1.0
-1.0 1.0
1.0 1.0
save_
### -----------------------------------------------------------------------------------
##
save_pdbx_diffrn_merge_stat_shell
_category.description
; Data items in the pdbx_diffrn_merge_stat_shell category record details about the
reflection data in resolution shells in this merged data set.
;
_category.id pdbx_diffrn_merge_stat_shell
_category.mandatory_code no
_category_key.name '_pdbx_diffrn_merge_stat_shell.ordinal_id'
loop_
_category_group.id 'inclusive_group'
'pdbx_group'
'refln_group'
'diffrn_data_set_group'
_category_examples.case
;
_pdbx_diffrn_merge_stat_shell.ordinal_id 1
_pdbx_diffrn_merge_stat_shell.d_limit_high 1.32
_pdbx_diffrn_merge_stat_shell.d_limit_low 1.60
_pdbx_diffrn_merge_stat_shell.number_obs 1500
_pdbx_diffrn_merge_stat_shell.number_all 1530
_pdbx_diffrn_merge_stat_shell.mean_I_over_sigI_all 10.7
_pdbx_diffrn_merge_stat_shell.Rmerge_all 0.072
_pdbx_diffrn_merge_stat_shell.Rpim_I_all 0.037
_pdbx_diffrn_merge_stat_shell.CC_half_all 0.980
_pdbx_diffrn_merge_stat_shell.percent_possible_obs 98.0
;
save_
save__pdbx_diffrn_merge_stat_shell.ordinal_id
_item_description.description
; The value of ordinal_id uniquely identifies a resolution shell.
;
_item.name '_pdbx_diffrn_merge_stat_shell.ordinal_id'
_item.category_id 'pdbx_diffrn_merge_stat_shell'
_item.mandatory_code yes
_item_type.code code
#
_item_examples.case '1'
save_
save__pdbx_diffrn_merge_stat_shell.d_limit_high
_item_description.description
; The smallest value for the interplanar spacings for
the reflection data in the shell.
;