Data quality metrics extracted from 6vji.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 6VJI 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
APS BEAMLINE 23-ID-D
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
23-ID-D
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2016-06-30
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.033
Software
Data reduction
_software.classification
XDS (2017-05-29)
Data scaling
_software.classification
Aimless (0.5.32)
Phasing #1
_software.classification
SHARP
Phasing #2
_software.classification
SOLOMON
Refinement
_software.classification
PHENIX (1.14-3260)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
67.887 67.887 149.130 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.281001.771000.979400.979001.039001.03300 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 59.154 37.960 2.680
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.539 8.030 2.540
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.124 0.069 3.394
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.130 0.072 3.761
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.039 0.022 1.213
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 50608 817 3715
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 18.80 56.00 0.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.3 99.9
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.0 11.1 9.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.996 0.996 0.468

Refinement
PDB entry ID
_entry.id
6VJI
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-01-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
38.0 - 2.540 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2503 / 0.2749
Structure solution method
_refine.pdbx_method_to_determine_struct
MIRAS