Data quality metrics extracted from 3bnq.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 3BNQ 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
ESRF BEAMLINE ID23-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-05-20
Detector
_diffrn_detector.type
MAR CCD 165 mm
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.92070, 0.92110, 0.91625
Software
Data processing
_software.classification
SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk)
Data scaling
_software.classification
SCALA
Phasing
_software.classification
SOLVE (2.12; 14-Oct-2006; Tom Terwilliger; terwilliger@LANL.gov)
Refinement
_software.classification
CNS (Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
71.266 76.056 55.912 90.00 117.06 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
0.920700.921100.91625 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 49.791 49.790 2.110
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.000 6.320 2.000
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.050 0.044 0.373
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 1919 5678
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 17519 563 2207
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.90 11.60 1.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.4 96.2 85.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.5 3.4 2.6
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3BNQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-12-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
49.8 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2290 / 0.2690
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD