Data quality metrics extracted from 7qbs.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 7QBS at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
SOLEIL BEAMLINE PROXIMA 1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SOLEIL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PROXIMA 1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-09-25
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97857, 1.72200
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing #1
_software.classification
SHELXCD
Phasing #2
_software.classification
SHARP
Phasing #3
_software.classification
SOLOMON
Refinement
_software.classification
BUSTER (2.10.4 (16-JUL-2021))
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 63
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
119.29 119.29 68.56 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.978571.72200 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 45.000 2.390
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.327 2.330
Rmerge 
_reflns.pdbx_Rmerge_I_obs
 0.202 -
  Rmeas - -
Rpim 
_reflns.pdbx_Rpim_I_all
 0.045 -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 23924 479
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.60 0.80
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 95.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 20.7 18.2
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.283

Refinement
PDB entry ID
_entry.id
7QBS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-11-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
45.0 - 2.327 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1824 / 0.2352
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD