Data quality metrics extracted from 7jun.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 7JUN at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Method
_exptl.method
NEUTRON DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
LAUE
Source type
_diffrn_source.source
SPALLATION SOURCE
Source details
_diffrn_source.type
ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ORNL Spallation Neutron Source
Beamline
_diffrn_source.pdbx_synchrotron_beamline
MANDI
Temperature [K]
_diffrn.ambient_temp
293
Detector technology
_diffrn_detector.detector
AREA DETECTOR
Collection date
_diffrn_detector.pdbx_collection_date
2020-07-15
Detector
_diffrn_detector.type
ORNL ANGER CAMERA
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
2.0-4.0
Software
Data reduction #1
_software.classification
CrysalisPro
Data reduction #2
_software.classification
Mantid
Data scaling #1
_software.classification
CrysalisPro
Data scaling #2
_software.classification
Mantid
Phasing
_software.classification
PHASER
Refinement
_software.classification
nCNS (1.0.0)
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}
114.927 54.686 45.216 90.00 101.46 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.540002.000004.00000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 56.320 2.590 2.380
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.300 2.500 2.300
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.129 0.333 0.589
  Rmeas - - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.070 - 0.355
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 12094 - 1196
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 9.31 3.70 1.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.9 83.3 96.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.3 4.7 3.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.991 - 0.500

Refinement
PDB entry ID
_entry.id
7JUN
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-08-20
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
15.0 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2010 / 0.2530
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
6WQF