Data quality metrics extracted from 6j4k.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 6J4K 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
2018-04-06
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
PHENIX
Refinement
_software.classification
REFMAC (5.8.0238)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
41.344 140.221 65.584 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97900 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.940 47.900 1.610
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.580 8.650 1.580
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.043 0.029 1.806
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.045 0.031 2.015
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.013 0.009 0.871
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 26266 203 1116
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 24.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.7 99.5 88.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 11.3 9.8 5.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 1.000 0.999 0.395

Refinement
PDB entry ID
_entry.id
6J4K
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-01-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.9 - 1.580 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1913 / 0.2173
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD