Data quality metrics extracted from 5vjs.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 5VJS at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
NSLS BEAMLINE X6A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
NSLS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X6A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2013-11-20
Detector
_diffrn_detector.type
ADSC QUANTUM 270
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0781, 1.2824, 1.2831
Software
Data reduction
_software.classification
XDS (VERSION March 30, 2013)
Data scaling
_software.classification
XSCALE (VERSION July 4, 2012 BUILT=20130706)
Phasing
_software.classification
AutoSol
Refinement
_software.classification
REFMAC (5.8.0131)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
43.749 43.749 245.737 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.078101.282401.28310 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 61.430 61.430 2.050
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 8.940 2.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.085 0.027 0.970
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.091 0.030 1.041
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 17105 239 1194
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 16.80 49.61 2.52
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.4 95.2 98.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.6 5.8 7.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 1.000 0.888

Refinement
PDB entry ID
_entry.id
5VJS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-04-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
61.4 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2345 / 0.2779
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD