Data quality metrics extracted from 8qh8.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 8QH8 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
ELETTRA BEAMLINE 11.2C
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ELETTRA
Beamline
_diffrn_source.pdbx_synchrotron_beamline
11.2C
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2023-06-26
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9718
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
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
42.28 41.30 72.22 90.00 104.37 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 69.962 69.962 0.960
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 0.910 2.720 0.910
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.059 0.039 1.746
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.065 0.042 2.246
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 115908 6665 6669
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 11.98 - -
Completeness [%] 
_reflns.percent_possible_obs
 83.6 - -
Multiplicity 
_reflns.pdbx_redundancy
 5.4 - -
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.143

Refinement
PDB entry ID
_entry.id
8QH8
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-09-06
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
70.0 - 1.040 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1185 / 0.1366
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS