Data quality metrics extracted from 3s1s.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 3S1S 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
ALS BEAMLINE 8.2.1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.2.1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2010
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Software
Data collection
_software.classification
ADSC (Quantum)
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
HKL-2000
Phasing
_software.classification
SHELXS
Refinement
_software.classification
REFMAC (5.5.0109)
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}
213.472 215.732 73.710 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.977001.54180 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 100.000 2.750 2.460
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.200 2.580 2.350
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.095 0.387 0.592
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 70485 8727 5717
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.50 3.70 1.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 79.0 99.0 65.1
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.2 4.6 2.1
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
3S1S
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2011-05-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.0 - 2.350 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2124 / 0.2677
Structure solution method
_refine.pdbx_method_to_determine_struct
MIR