Data quality metrics extracted from 6unj.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 6UNJ 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 BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
77
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-05-18
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.11.1_2575)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
152.989 98.080 93.429 90.00 124.04 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 77.570 77.570 2.740
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.600 8.220 2.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.083 0.032 3.053
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.091 0.035 3.339
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.036 0.014 1.327
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 196720 6408 29141
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 32836 1061 4824
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 7.60 33.20 0.50
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 93.2 91.3 94.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.0 6.0 6.0
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.328

Refinement
PDB entry ID
_entry.id
6UNJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-10-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.3 - 2.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2529 / 0.2878
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
5VCC