Data quality metrics extracted from 3bis.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 3BIS 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 19-BM
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-BM
Temperature [K]
_diffrn.ambient_temp
100.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2004-12-08
Detector
_diffrn_detector.type
SBC-3
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0722, 0.97948, 1.54
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHARP
Refinement
_software.classification
REFMAC (5.2.0019)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 2 2 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
73.08 92.70 141.72 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.072200.979481.54000 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 2.730
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.640 2.640
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.059 0.272
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 14169 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 15.80 -
Completeness [%] 
_reflns.percent_possible_obs
 95.9 -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.3 2.8
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3BIS
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-11-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
19.8 - 2.640 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2170 / 0.2920
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD