Data quality metrics extracted from 1hqe.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 1HQE at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
  The method used in the experiment.
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
  SINGLE WAVELENGTH, LAUE, or MAD.
Source type
_diffrn_source.source
SYNCHROTRON
  The general class of the radiation source.
Source details
_diffrn_source.type
CHESS BEAMLINE F1
  The make, model or name of the source of radiation.
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
CHESS
  Synchrotron site.
Beamline
_diffrn_source.pdbx_synchrotron_beamline
F1
  Synchrotron beamline.
Temperature [K]
_diffrn.ambient_temp
108
  The mean temperature in kelvins at which the intensities were
  measured.
Detector technology
_diffrn_detector.detector
CCD
  The general class of the radiation detector.
Collection date
_diffrn_detector.pdbx_collection_date
1997-01-28
  The date of data collection.
Detector
_diffrn_detector.type
ADSC QUANTUM 4
  The make, model or name of the detector device used.
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.91
  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.
Phasing
_software.classification
X-PLOR
  The classification of the program according to its
  major function.
Model building
_software.classification
X-PLOR
  The classification of the program according to its
  major function.
Refinement
_software.classification
X-PLOR (3.843)
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
  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}
236.1
  Unit-cell length a corresponding to the structure reported in
  angstroms.
70.4
  Unit-cell length b corresponding to the structure reported in
  angstroms.
93.4
  Unit-cell length c corresponding to the structure reported in
  angstroms.
90.0
  Unit-cell angle alpha of the reported structure in degrees.
106.2
  Unit-cell angle beta of the reported structure in degrees.
90.0
  Unit-cell angle gamma of the reported structure in degrees.
Wavelength
_diffrn_radiation_wavelength.wavelength
0.91000
  The radiation wavelength in angstroms.
 Å

Data quality metricsOverall
Low resolution limit [Å] 
_reflns.d_resolution_low
50.000
  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
2.700
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
Rmerge 
_reflns.pdbx_Rmerge_I_obs
0.101
  The R value for merging intensities satisfying the observed
  criteria in this data set.
  Rmeas -
  Rpim -
  Total number of observations -
Total number unique 
_reflns.number_obs
37652
  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)> 
_reflns.pdbx_netI_over_sigmaI
6.60
  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.
Completeness [%] 
_reflns.percent_possible_obs
92.2
  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
8.6
  Overall redundancy for this data set.
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
1HQE
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2000-12-15
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
25.0 - 2.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2500 / 0.3310
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PDB entry 1DLO