Data quality metrics extracted from 3b96.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 3B96 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
APS BEAMLINE 5ID-B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
5ID-B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2006-05-14
Detector
_diffrn_detector.type
RIGAKU RAXIS IV++
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.1405
Software
Data reduction
_software.classification
DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling
_software.classification
SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing #1
_software.classification
SOLVE (2.05; 30-Jul-2003; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2
_software.classification
DM (4.2; K. Cowtan; ccp4@dl.ac.uk)
Refinement
_software.classification
REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
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}
74.616 107.879 149.776 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.541901.008301.14050 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 1.980
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.910 4.110 1.910
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.079 0.042 0.532
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 46776 4944 4630
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 15.20 - -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.8 99.7 98.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 7.6 8.3 6.7
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3B96
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2007-11-02
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.7 - 1.910 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1590 / 0.2160
Structure solution method
_refine.pdbx_method_to_determine_struct
MIRAS