Data quality metrics extracted from 6ajf.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 6AJF 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
SSRF BEAMLINE BL19U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL19U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-02-27
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97853
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
AutoSol
Refinement
_software.classification
PHENIX (1.9_1692)
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}
86.320 138.338 139.950 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97853 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 98.385 49.192 2.840
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.698 8.530 2.700
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.066 0.041 0.739
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.068 0.043 0.768
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.019 0.013 0.207
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 46808 1636 6658
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 23.20 9.50 1.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 99.3 99.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.3 11.5 13.4
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
6AJF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-08-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
41.2 - 2.698 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2232 / 0.2489
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD