Data quality metrics extracted from 4s3r.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 4S3R 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
BESSY BEAMLINE 14.2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
BESSY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
14.2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-03-20
Detector
_diffrn_detector.type
MARMOSAIC 225 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98206, 0.98004, 0.97982, 0.97857
Software
Data collection
_software.classification
MAR345
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing #1
_software.classification
SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2
_software.classification
HKL2Map
Refinement
_software.classification
REFMAC (5.8.0073; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}
65.00 75.83 163.85 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.982060.980040.979820.97857 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 50.000 50.000 2.200
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.100 10.000 2.100
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.075 0.026 0.584
  Rmeas - - -
  Rpim - - -
Total number of observations 
_reflns_shell.number_measured_obs
 - 3145 46002
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 48101 517 6153
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.19 41.25 3.53
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 98.7 100.0
Multiplicity 
_reflns.pdbx_redundancy
 7.4 - -
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
4S3R
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-03-26
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
47.2 - 2.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1691 / 0.2048
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD