Data quality metrics extracted from 5bq3.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 5BQ3 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
SSRL BEAMLINE BL12-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL12-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2015-01-16
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9116,0.9796
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (November 3, 2014 BUILT=20141118)
Phasing #1
_software.classification
SHELX
Phasing #2
_software.classification
SHARP
Refinement
_software.classification
BUSTER (2.10.2)
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}
84.78 83.28 104.22 90.00 111.87 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.911600.97960 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 19.936 19.936 2.670
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.600 11.630 2.600
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.097 0.029 0.927
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.137 0.040 1.306
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 117477 1048 9122
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 40255 658 5782
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.47 21.20 1.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 92.8 72.3 94.7
Multiplicity 
_reflns.pdbx_redundancy
 1.6 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
5BQ3
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-05-28
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.9 - 2.600 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2070 / 0.2186
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD