Data quality metrics extracted from 6ncj.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 6NCJ 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 17-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID
Temperature [K]
_diffrn.ambient_temp
100.000
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2012-11-20
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.00000
Software
Data reduction
_software.classification
DENZO
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
PHENIX
Refinement
_software.classification
BUSTER
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
72.29 72.29 64.79 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 44.990 2.030
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 2.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.034 0.916
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.033 0.974
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.011 0.329
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 13589 668
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 36.10 2.14
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.6 8.6
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.785

Refinement
PDB entry ID
_entry.id
6NCJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-12-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
31.6 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1940 / 0.2400