Data quality metrics extracted from 8ajq.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 8AJQ 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
SLS BEAMLINE X06DA
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X06DA
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2014-04-09
Detector
_diffrn_detector.type
DECTRIS PILATUS 2M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.20_4459)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
84.571 86.238 172.225 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.790 47.790 1.270
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.250 6.850 1.250
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.076 0.054 0.943
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.079 0.056 0.989
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.022 0.015 0.295
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 4505463 31013 178863
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 345072 2361 16564
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 19.20 49.90 2.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 99.7 97.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.1 13.1 10.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.998 0.807

Refinement
PDB entry ID
_entry.id
8AJQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-07-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.8 - 1.250 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1376 / 0.1518
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD