Data quality metrics extracted from 8r7i.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 8R7I at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
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
2017-08-16
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.362, 0.918
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
SHELX
Refinement
_software.classification
REFMAC (5.8.0425)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 3 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
163.50 163.50 89.21 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.362000.91800 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.200 47.200 1.910
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.800 5.360 1.800
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.135 0.053 0.821
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.143 0.056 0.864
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 126421 5011 20205
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 12.12 - -
Completeness [%] 
_reflns.percent_possible_obs
 99.7 - -
Multiplicity 
_reflns.pdbx_redundancy
 10.0 - -
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.999 0.900

Refinement
PDB entry ID
_entry.id
8R7I
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2023-11-24
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.2 - 1.800 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1322 / 0.1448
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD