Data quality metrics extracted from 7wqr.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 7WQR 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
NFPSS BEAMLINE BL19U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NFPSS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL19U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-11-18
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97910
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless (0.7.4)
Phasing
_software.classification
MOLREP
Refinement
_software.classification
PHENIX (1.0)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
40.091 52.741 77.197 77.49 86.80 77.85
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 46.670 46.670 2.240
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.120 6.720 2.120
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.076 0.023 0.236
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.107 0.033 0.333
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.076 0.023 0.236
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 49609 1903 7044
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 29182 1021 4129
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 4.30 6.60 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 85.8 95.2 83.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 1.7 1.9 1.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.828 0.996 0.816

Refinement
PDB entry ID
_entry.id
7WQR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-01-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.7 - 2.124 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2214 / 0.2728
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
7WQM