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The pdbx_diffrn_data_section_contents category records the correspondences
between diffraction data sets references in PDB coordinate entry files and
the data sections diffraction data files.
The value of _pdbx_diffrn_data_section_contents.data_section_id uniquely identifies
a data section in a diffraction data file.
Category pdbx_diffrn_data_section_correspondence
The pdbx_diffrn_data_section_correspondence category records the correspondences
between diffraction data sets references in PDB coordinate entry files and
the data sections diffraction data files.
The value of _pdbx_diffrn_data_section_correspondence.diffrn_id uniquely identifies
a diffraction data set in a PDB coordinate model data file.
Category pdbx_diffrn_data_section_experiment
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.
A site specific 'proposal' identifier for this dataset.
Category pdbx_diffrn_data_section_index
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.
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
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_merged_cell.data_section_id (key)
The value of data_section_id uniquely identifies a data section.
Category pdbx_diffrn_merged_refln
Data items in the pdbx_diffrn_merged_refln category record details about the
merged reflection data set.
The weighted structure factor amplitude for the mFo-DFc map.
_pdbx_diffrn_merged_refln.DELPHWT
The weighted phase for the mFo-DFc map.
_pdbx_diffrn_merged_refln.fom
The figure of merit m for this reflection.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_merged_refln.FWT
The weighted structure factor amplitude for the 2mFo-DFc map.
_pdbx_diffrn_merged_refln.F_calc_au
The calculated value of the structure factor in arbitrary units.
_pdbx_diffrn_merged_refln.F_meas_au
The measured value of the structure factor after merging in arbitrary units.
_pdbx_diffrn_merged_refln.F_meas_sigma_au
The standard uncertainty (estimated standard deviation) of
_pdbx_diffrn_merged_refln.F_meas in arbitrary units.
_pdbx_diffrn_merged_refln.index_h (required)
Miller index h of the reflection. The values of the Miller
indices in this category must correspond to the cell
defined by cell lengths and cell angles in the pdbx_diffrn_merged_cell category.
_pdbx_diffrn_merged_refln.index_k (required)
Miller index k of the reflection. The values of the Miller
indices in this category must correspond to the cell
defined by cell lengths and cell angles in the pdbx_diffrn_merged_cell category.
_pdbx_diffrn_merged_refln.index_l (required)
Miller index l of the reflection. The values of the Miller
indices in this category must correspond to the cell
defined by cell lengths and cell angles in the pdbx_diffrn_merged_cell category.
_pdbx_diffrn_merged_refln.intensity_calc
The calculated value of the intensity in the same units as
_pdbx_diffrn_merged_refln.intensity_meas.
_pdbx_diffrn_merged_refln.intensity_meas
The measured value of the intensity.
_pdbx_diffrn_merged_refln.intensity_sigma
The standard uncertainty (derived from measurement) of the
intensity in the same units as _pdbx_diffrn_merged_refln.intensity_meas.
_pdbx_diffrn_merged_refln.phase_calc
The calculated structure-factor phase in degrees.
_pdbx_diffrn_merged_refln.phase_meas
The measured structure-factor phase in degrees.
_pdbx_diffrn_merged_refln.PHWT
The weighted phase for the 2mFo-DFc map.
_pdbx_diffrn_merged_refln.reflection_id (key)
A unique identifier for each reflection.
_pdbx_diffrn_merged_refln.R_free_flag
The R-free flag originally assigned to the reflection. The convention used for
labeling the work and test sets differs depending on choice of data processing
software and refinement program.
_pdbx_diffrn_merged_refln.status
Classification of a reflection so as to indicate its status with
respect to inclusion in the refinement and the calculation of
R factors.
The current flags definitions are included but these should
be reviewed and/or updated as required.
DEPRECATED CODE
Allowed Values
Detail
-
systematically absent reflection
<
satisfies _refine.ls_d_res_high,
satisfies _refine.ls_d_res_low,
unobserved by _reflns.observed_criterion,
not flagged as systematically absent,
not flagged as unreliable |
| f | satisfies _refine.ls_d_res_high,
satisfies _refine.ls_d_res_low,
observed by _reflns.observed_criterion,
not flagged as systematically absent,
not flagged as unreliable,
excluded from refinement so as to be
included in the calculation of a 'free' R
factor |
| h | does not satisfy _refine.ls_d_res_high |
| l | does not satisfy _refine.ls_d_res_low |
| o | satisfies _refine.ls_d_res_high,
satisfies _refine.ls_d_res_low,
observed by _reflns.observed_criterion,
not flagged as systematically absent,
not flagged as unreliable |
| x | unreliable measurement -- not used |
Category pdbx_diffrn_merge_crystal_list
The pdbx_diffrn_merge_crystal_list category lists the identities
of the crystal samples on which diffraction measurements were
obtained to make this merged data set.
The value of data_section_id uniquely identifies a data section.
Category pdbx_diffrn_merge_image_list
The pdbx_diffrn_merge_image_list category lists the image locations
(spots) on each crystal on which diffraction measurements were
obtained to make this merged data set.
The pdbx_diffrn_merge_rejected_list category lists the rejected reflections
from the image spots from the crystals from the parent data set used to make
this merged data set.
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
Minimum Value
Maximum Value
-1.0
1.0
_pdbx_diffrn_merge_stat.data_section_id (key)
The value of data_section_id uniquely identifies a data section.
_pdbx_diffrn_merge_stat.details
A description of reflection data not covered by other data
names.
_pdbx_diffrn_merge_stat.d_limit_high
The smallest value for the interplanar spacings for
the reflection data. This is called the highest resolution.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_merge_stat.d_limit_low
The largest value for the interplanar spacings for the
reflection data. This is called the lowest resolution.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_merge_stat.mean_I_over_sigI_all
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.
_pdbx_diffrn_merge_stat.number_all
The total number of reflections contributing to this data set.
Minimum Value
Maximum Value
0
+∞
_pdbx_diffrn_merge_stat.number_obs
The number of reflections satisfying the observed criteria.
Minimum Value
Maximum Value
0
+∞
_pdbx_diffrn_merge_stat.observed_criterion_I_max
The criterion used to classify a reflection as 'observed'
expressed as an upper limit for the value of I.
_pdbx_diffrn_merge_stat.observed_criterion_I_min
The criterion used to classify a reflection as 'observed'
expressed as a lower limit for the value of I.
The criterion used to classify a reflection as 'observed'
expressed as a multiple of the value of sigma(I).
_pdbx_diffrn_merge_stat.percent_possible_obs
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.
Minimum Value
Maximum Value
0.0
100.0
_pdbx_diffrn_merge_stat.Rmerge_all
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.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_merge_stat.Rpim_I_all
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.
Minimum Value
Maximum Value
0.0
+∞
Category pdbx_diffrn_merge_stat_shell
Data items in the pdbx_diffrn_merge_stat_shell category record details about the
reflection data in resolution shells in this merged data set.
The Pearson's correlation coefficient expressed as a decimal value
between the average intensities from randomly selected
half-sets in this shell.
Ref: Karplus & Diederichs (2012), Science 336, 1030-33
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 reflections in this resoution shell.
_pdbx_diffrn_merge_stat_shell.number_all
The total number of reflections contributing to this resolution shell.
Minimum Value
Maximum Value
0
+∞
_pdbx_diffrn_merge_stat_shell.number_obs
The number of reflections satisfying the observed criteria.
The percentage of geometrically possible reflections that satisfy
the resolution limits established by _pdbx_diffrn_merge_stat_shell.d_limit_high and
_pdbx_diffrn_merge_stat_shell.d_limit_low and the observation limit established
for this shell.
Minimum Value
Maximum Value
0.0
100.0
_pdbx_diffrn_merge_stat_shell.Rmerge_all
Residual factor Rmerge for all reflections that satisfy the
limits established by _pdbx_diffrn_merge_stat_shell.d_limit_high
and _pdbx_diffrn_merge_stat_shell.d_limit_low.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_merge_stat_shell.Rpim_I_all
The precision-indicating merging R factor value Rpim,
for merging all intensities in this resoution shell.
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.
Minimum Value
Maximum Value
0.0
+∞
Category pdbx_diffrn_merge_wavelength_list
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.
Data items in the pdbx_diffrn_scan category record details of
individual scans. Each scan consists of a contiguous series of
images related by an axis of rotation.
One of the Bravais lattice types defined in International Tables for Crystallography (2006). Vol. A, Table 9.2.5.1, p. 753
using the 2-letter symbols.
Allowed Values
Detail
aP
cF
cI
cP
hP
hR
mC
mI
oC
oF
oI
oP
tI
tP
_pdbx_diffrn_unmerged_cell.cell_angle_alpha
Unit-cell angle alpha in degrees.
Minimum Value
Maximum Value
0.0
180.0
_pdbx_diffrn_unmerged_cell.cell_angle_beta
Unit-cell angle beta in degrees.
Minimum Value
Maximum Value
0.0
180.0
_pdbx_diffrn_unmerged_cell.cell_angle_gamma
Unit-cell angle gamma in degrees.
Minimum Value
Maximum Value
0.0
180.0
_pdbx_diffrn_unmerged_cell.cell_length_a
Unit-cell length a in angstroms.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_unmerged_cell.cell_length_b
Unit-cell length b reported in angstroms.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_unmerged_cell.cell_length_c
Unit-cell length c reported in angstroms.
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_unmerged_cell.cell_volume
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_unmerged_cell.cell_length_a
b = _pdbx_diffrn_unmerged_cell.cell_length_b
c = _pdbx_diffrn_unmerged_cell.cell_length_c
alpha = _pdbx_diffrn_unmerged_cell.cell_angle_alpha
beta = _pdbx_diffrn_unmerged_cell.cell_angle_beta
gamma = _pdbx_diffrn_unmerged_cell.cell_angle_gamma
Minimum Value
Maximum Value
0.0
+∞
_pdbx_diffrn_unmerged_cell.crystal_id (required)
The value of crystal_id uniquely identifies a crystal sample within a data section.
_pdbx_diffrn_unmerged_cell.ordinal (key)
Ordinal index for the admin section.
_pdbx_diffrn_unmerged_cell.wavelength (required)
The radiation wavelength in angstroms.
Minimum Value
Maximum Value
0.0
+∞
Category pdbx_diffrn_unmerged_refln
Data items in the pdbx_diffrn_unmerged_refln category record details about an
unmerged reflection data set.
Miller index h of the reflection. The values of the Miller
indices in this category must correspond to the cell
defined by cell lengths and cell angles in the pdbx_diffrn_unmerged_cell category.
_pdbx_diffrn_unmerged_refln.index_k (required)
Miller index k of the reflection. The values of the Miller
indices in this category must correspond to the cell
defined by cell lengths and cell angles in the pdbx_diffrn_unmerged_cell category.
_pdbx_diffrn_unmerged_refln.index_l (required)
Miller index l of the reflection. The values of the Miller
indices in this category must correspond to the cell
defined by cell lengths and cell angles in the pdbx_diffrn_unmerged_cell category.