Data quality metrics extracted from 3b4s.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 3B4S 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-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
19-ID
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2007-10-06
Detector
_diffrn_detector.type
ADSC QUANTUM 315
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97935, 0.97948
Software
Data collection
_software.classification
SBC-Collect
Data reduction
_software.classification
HKL-3000
Data scaling
_software.classification
HKL-3000
Phasing #1
_software.classification
SHELXS
Phasing #2
_software.classification
MLPHARE
Phasing #3
_software.classification
DM
Phasing #4
_software.classification
HKL-3000
Refinement
_software.classification
REFMAC (5.2.0019)
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
147.438 147.438 382.487 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.979350.97948 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.220 3.190
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.100 3.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.123 0.756
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 29395 2453
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 23.30 2.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.8 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.4 7.3
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
3B4S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-10-24
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
48.2 - 3.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1902 / 0.2322
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD