Data quality metrics extracted from 7sqb.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 7SQB 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
AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Australian Synchrotron
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MX2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-10-25
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9537
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.16_3549)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
65.854 65.854 363.331 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.95370 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.300 48.300 2.720
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.600 9.010 2.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.207 0.036 9.900
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.210 0.037 13.464
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.034 0.007 2.162
Total number of observations 
_reflns.pdbx_number_measured_all
 573246 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 15565 502 1818
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 16.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 99.4 99.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 36.8 26.7 38.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.998 0.414

Refinement
PDB entry ID
_entry.id
7SQB
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-11-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.3 - 2.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2245 / 0.2608
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6C5Q