Data quality metrics extracted from 6r5h.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 6R5H 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 14.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
BESSY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-03-29
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9184
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
MOLREP
Refinement
_software.classification
REFMAC
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
97.422 112.058 91.212 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.91840 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.710 48.710 1.860
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.750 5.220 1.750
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.134 0.044 1.204
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.148 0.049 1.397
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all
 264390 - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 48515 2034 6339
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.25 34.67 0.97
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 95.8 99.1 78.2
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.5 5.6 3.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.997 0.998 0.396

Refinement
PDB entry ID
_entry.id
6R5H
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-03-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.7 - 1.750 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1802 / 0.2100