Data quality metrics extracted from 3s9k.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 3S9K 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
ALS BEAMLINE 4.2.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
4.2.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2008-05-16
Detector
_diffrn_detector.type
NOIR-1
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979, 0.9793, 0.9640
Software
Data collection
_software.classification
CrystalClear
Data reduction
_software.classification
d*TREK (9.4LDz; Apr 24 2005; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com)
Data scaling
_software.classification
d*TREK (9.4LDz; Apr 24 2005; Jim W. Pflugrath; Jim.Pflugrath@Rigaku.com)
Phasing #1
_software.classification
PHASER (1.3.2; Fri May 5 14:40:40 2006; Randy J. Read; cimr-phaser@lists.cam.ac.uk)
Phasing #2
_software.classification
SOLVE
Refinement
_software.classification
PHENIX (1.7.2_869; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 2 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
53.64 57.36 83.19 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.239800.979000.979300.96400 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.246 47.220 2.430
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.350 5.060 2.350
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.094 0.070 0.347
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_all
 - 3113 2342
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 5487 573 512
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 10.30 20.50 4.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.8 93.5 93.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 5.3 5.2 4.4
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3S9K
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-06-01
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.2 - 2.354 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2326 / 0.2827