Data quality metrics extracted from 7bru.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 7BRU 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
SPRING-8 BEAMLINE BL32XU
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SPring-8
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL32XU
Temperature [K]
_diffrn.ambient_temp
95
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2019-10-09
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XDS
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.13_2998: ???)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
137.418 137.418 67.444 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.00000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.131 2.226
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.149 2.149
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.072 0.838
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.075 0.871
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.021 0.236
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 35698 3473
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 20.14 2.43
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.9 99.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 13.2 13.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.935

Refinement
PDB entry ID
_entry.id
7BRU
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-03-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.1 - 2.149 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2062 / 0.2299
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1GNU