Data quality metrics extracted from 8qvy.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 8QVY 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 MASSIF-3
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MASSIF-3
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2021-09-26
Detector
_diffrn_detector.type
DECTRIS EIGER X 4M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9677
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
REFMAC
Refinement
_software.classification
REFMAC (5.8.0419)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
106.23 115.51 82.61 90.000 94.316 90.000
Wavelength
_diffrn_radiation_wavelength.wavelength
0.96770 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.335 2.710
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.640 2.640
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.127 2.390
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.137 2.571
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 28215 2137
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.45 0.92
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.4 98.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.3 7.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.992 0.480

Refinement
PDB entry ID
_entry.id
8QVY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-10-18
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.3 - 2.640 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1972 / 0.2469
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS