Data quality metrics extracted from 7qzr.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 7QZR at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ESRF BEAMLINE ID23-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-2
Temperature [K]
_diffrn.ambient_temp
213.15
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-11-18
Detector
_diffrn_detector.type
DECTRIS PILATUS3 X 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.873
Software
Data processing
_software.classification
autoPROC (1.0.5 20210716)
Data reduction
_software.classification
autoPROC
Data scaling #1
_software.classification
Aimless (0.7.4)
Data scaling #2
_software.classification
STARANISO (2.3.77)
Phasing
_software.classification
PHASER
Refinement
_software.classification
BUSTER (2.10.4)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 43 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
112.085 112.085 249.949 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.87300 Å

Diffraction limits
_reflns.pdbx_aniso_diffraction_limit_{1,2,3}
Principal axes of ellipsoid fitted to diffraction cut-off surface
_reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3]
2.179 Å 1.0000 0.0000 0.0000
2.179 Å 0.0000 0.0000 0.0000
2.486 Å 0.0000 0.0000 0.0000

Criteria used in determination of diffraction limits:
local <I/sigmaI>≥1.20

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.814 19.814 2.327
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.180 6.422 2.180
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.280 0.092 1.220
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.300 0.097 1.355
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.105 0.032 0.582
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 525797 30850 18209
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 68945 3446 3448
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.19 14.78 1.57
Completeness (spherical) [%] 
_reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical
 82.4 100.0 23.5
Completeness (ellipsoidal) [%] 
_reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal
 92.9 100.0 48.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.6 8.9 5.3
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.988 0.997 0.512
Anomalous completeness (spherical) 
_reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous
 82.0 100.0 24.0
Anomalous completeness (ellipsoidal)
_reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous
 92.6 100.0 48.6
Anomalous multiplicity 
_reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous
 4.0 5.1 2.7
CC(ano) 
_reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous
 -0.080 -0.323 0.000
|DANO|/σ(DANO) 
_reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous
 0.728 0.571 0.751

Refinement
PDB entry ID
_entry.id
7QZR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-01-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.8 - 2.180 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2038 / 0.2438
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5UZU