Data quality metrics extracted from 3bej.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 3BEJ 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
APS BEAMLINE 17-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
17-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-02-28
Detector
_diffrn_detector.type
ADSC QUANTUM 210
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98793, 0.97931, 0.97907, 0.96863
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction #1
_software.classification
DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #2
_software.classification
HKL-2000
Data scaling #1
_software.classification
SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling #2
_software.classification
HKL-2000
Phasing
_software.classification
SHARP (de La Fortelle; sharp-develop@globalphasing.com)
Refinement #1
_software.classification
TNT (Tronrud, D, E.)
Refinement #2
_software.classification
BUSTER-TNT (2.1.1)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
41.642 90.889 129.651 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.987930.979310.979070.96863 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 1.970
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.900 1.900
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.065 0.577
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 41792 3895
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 10.70 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3BEJ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-11-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
39.6 - 1.900 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2000 / 0.2540
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD