Data quality metrics extracted from 1sml.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 1SML at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
  The method used in the experiment.
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
  SINGLE WAVELENGTH, LAUE, or MAD.
Source type
_diffrn_source.source
SYNCHROTRON
  The general class of the radiation source.
Source details
_diffrn_source.type
EMBL/DESY, HAMBURG BEAMLINE X31
  The make, model or name of the source of radiation.
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
EMBL/DESY, HAMBURG
  Synchrotron site.
Beamline
_diffrn_source.pdbx_synchrotron_beamline
X31
  Synchrotron beamline.
Temperature [K]
_diffrn.ambient_temp
100
  The mean temperature in kelvins at which the intensities were
  measured.
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9090,0.9200,1.2835, 1.2821,0.9801,0.9797
  Comma separated list of wavelengths or wavelength range.
Software
Data reduction
_software.classification
DENZO
  The classification of the program according to its
  major function.
Data scaling
_software.classification
SCALEPACK
  The classification of the program according to its
  major function.
Refinement
_software.classification
REFMAC
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 64 2 2
  Hermann-Mauguin space-group symbol. Note that the
  Hermann-Mauguin symbol does not necessarily contain complete
  information about the symmetry and the space-group origin. If
  used, always supply the FULL symbol from International Tables
  for Crystallography Vol. A (2002) and indicate the origin and
  the setting if it is not implicit. If there is any doubt that
  the equivalent positions can be uniquely deduced from this
  symbol, specify the  _symmetry_equiv.pos_as_xyz or
  _symmetry.space_group_name_Hall  data items as well. Leave
  spaces between symbols referring to
  different axes.
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
105.23
  Unit-cell length a corresponding to the structure reported in
  angstroms.
105.23
  Unit-cell length b corresponding to the structure reported in
  angstroms.
97.72
  Unit-cell length c corresponding to the structure reported in
  angstroms.
90.0
  Unit-cell angle alpha of the reported structure in degrees.
90.0
  Unit-cell angle beta of the reported structure in degrees.
120.0
  Unit-cell angle gamma of the reported structure in degrees.
Wavelength
_diffrn_radiation_wavelength.wavelength
0.90900
  The radiation wavelength in angstroms.
0.92000
  The radiation wavelength in angstroms.
1.28350
  The radiation wavelength in angstroms.
1.28210
  The radiation wavelength in angstroms.
0.98010
  The radiation wavelength in angstroms.
0.97970
  The radiation wavelength in angstroms.
 Å

Data quality metricsOverall
Low resolution limit [Å] 
_reflns.d_resolution_low
20.000
  The largest value in angstroms for the interplanar spacings
  for the reflection data. This is called the lowest resolution.
High resolution limit [Å] 
_reflns.d_resolution_high
1.710
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
Rmerge 
_reflns.pdbx_Rsym_value
0.055
  The R sym value as a decimal number.
  Rmeas -
  Rpim -
  Total number of observations -
Total number unique 
_reflns.number_obs
35028
  The number of reflections in the REFLN list (not the DIFFRN_REFLN
  list) classified as observed (see _reflns.observed_criterion).
  This number may contain Friedel-equivalent reflections according
  to the nature of the structure and the procedures used.
  <I/σ(I)> -
Completeness [%] 
_reflns.percent_possible_obs
98.8
  The percentage of geometrically possible reflections represented
  by reflections that satisfy the resolution limits established
  by _reflns.d_resolution_high and _reflns.d_resolution_low and
  the observation limit established by
  _reflns.observed_criterion.
Multiplicity 
_reflns.pdbx_redundancy
3.5
  Overall redundancy for this data set.
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
1SML
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
1998-09-22
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 1.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1800 / 0.2330
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD