Data quality metrics extracted from 5qza.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 5QZA 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
MAX IV BEAMLINE BioMAX
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
MAX IV
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BioMAX
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-06-22
Detector
_diffrn_detector.type
DECTRIS EIGER X 16M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.827
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing
_software.classification
REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #1
_software.classification
REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #2
_software.classification
PHENIX (1.16.3549)
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}
89.486 81.693 93.229 90.00 108.43 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.82700 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 42.480 50.000 1.600
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.510 4.500 1.510
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.059 0.032 3.033
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.064 0.035 3.286
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 690963 27076 107508
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 94785 3883 16185
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 12.85 52.87 0.52
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 1.0 1.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.9 7.0 6.6
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.270

Refinement
PDB entry ID
_entry.id
5QZA
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-02-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
42.5 - 1.510 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2181 / 0.2192
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS