Data quality metrics extracted from 8hbr.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 8HBR 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
PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Photon Factory
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL-5A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-06-28
Detector
_diffrn_detector.type
DECTRIS PILATUS3 S 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97864
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
pointless
Phasing
_software.classification
CRANK2
Refinement
_software.classification
REFMAC (5.8.0352)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1 21 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
55.509 109.560 69.787 90.0 113.2 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97864 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 46.250 46.250 2.230
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.160 8.910 2.160
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.066 0.044 0.656
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.072 0.048 0.747
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.027 0.018 0.347
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 261108 3770 13291
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 40398 600 3042
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 20.60 59.20 2.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.1 98.9 85.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 6.5 6.3 4.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.750

Refinement
PDB entry ID
_entry.id
8HBR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-10-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
40.0 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2018 / 0.2562
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD