Data quality metrics extracted from 5r0j.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 5R0J 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
BESSY BEAMLINE 14.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
BESSY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-11-29
Detector
_diffrn_detector.type
DECTRIS PILATUS3 2M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.827
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing
_software.classification
REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement
_software.classification
REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
88.605 82.428 92.966 90.00 107.98 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.82700 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 22.660 50.000 1.920
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.810 5.390 1.810
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.053 0.032 2.532
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.057 0.035 2.735
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 397928 16680 64267
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 57984 2285 9349
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 15.62 58.24 0.56
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 1.0 1.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.9 7.3 6.9
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.335

Refinement
PDB entry ID
_entry.id
5R0J
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-02-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
22.7 - 1.810 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2287 / 0.2812
Structure solution method
_refine.pdbx_method_to_determine_struct
FOURIER SYNTHESIS