Data quality metrics extracted from 1rr7.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.


Experimental information for 1RR7 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
APS BEAMLINE 22-ID
  The make, model or name of the source of radiation.
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
  Synchrotron site.
Beamline
_diffrn_source.pdbx_synchrotron_beamline
22-ID
  Synchrotron beamline.
Temperature [K]
_diffrn.ambient_temp
100
  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
2003-06-05
  The date of data collection.
Detector
_diffrn_detector.type
ADSC QUANTUM 210
  The make, model or name of the detector device used.
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.0051, 1.0086
  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 #1
_software.classification
SOLVE
  The classification of the program according to its
  major function.
Phasing #2
_software.classification
RESOLVE
  The classification of the program according to its
  major function.
Model building
_software.classification
RESOLVE
  The classification of the program according to its
  major function.
Refinement
_software.classification
CNS
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32 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}
81.631
  Unit-cell length a corresponding to the structure reported in
  angstroms.
81.631
  Unit-cell length b corresponding to the structure reported in
  angstroms.
44.843
  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
1.07210
  The radiation wavelength in angstroms.
1.00510
  The radiation wavelength in angstroms.
1.00860
  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
2.000
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
Rmerge
_reflns.pdbx_Rsym_value
0.086
  The R sym value as a decimal number.
  Rmeas -
  Rpim -
  Total number of observations -
Total number unique
_reflns.number_obs
7746
  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
48.00
  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.
  Completeness [%] -
  Multiplicity -
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
1RR7
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2003-12-08
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
30.0 - 2.200 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2519 / 0.2680
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD