Data quality metrics extracted from 6njy.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 6NJY 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
SSRL BEAMLINE BL12-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL12-2
Temperature [K]
_diffrn.ambient_temp
193
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-02-07
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.55, 1.0718
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SOLVE
Model building
_software.classification
RESOLVE
Refinement
_software.classification
PHENIX (1.13_2998)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
85.541 85.541 142.587 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.550001.07180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 40.004 40.000 1.820
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.760 3.790 1.760
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.053 0.040 0.727
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.058 0.044 0.822
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.023 0.017 0.376
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 58149 5922 5618
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 18.10 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.6 99.9 96.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.0 6.6 4.2
CC(1/2) 
_reflns_shell.pdbx_CC_half
 - 0.996 0.736

Refinement
PDB entry ID
_entry.id
6NJY
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-01-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.0 - 1.760 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1672 / 0.1978
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD