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


Experimental information for 1VLG 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
ALS BEAMLINE 8.3.1
  The make, model or name of the source of radiation.
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ALS
  Synchrotron site.
Beamline
_diffrn_source.pdbx_synchrotron_beamline
8.3.1
  Synchrotron beamline.
Temperature [K]
_diffrn.ambient_temp
100.0
  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
2003-11-07
  The date of data collection.
Detector
_diffrn_detector.type
ADSC
  The make, model or name of the detector device used.
Software
Data reduction
_software.classification
MOSFLM
  The classification of the program according to its
  major function.
Data scaling #1
_software.classification
SCALA
  The classification of the program according to its
  major function.
Data scaling #2
_software.classification
CCP4 (SCALA)
  The classification of the program according to its
  major function.
Phasing #1
_software.classification
MOLREP
  The classification of the program according to its
  major function.
Phasing #2
_software.classification
CNS
  The classification of the program according to its
  major function.
Refinement #1
_software.classification
REFMAC (5.2.0005)
  The classification of the program according to its
  major function.
Refinement #2
_software.classification
CNS
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
H 3 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}
175.634
  Unit-cell length a corresponding to the structure reported in
  angstroms.
175.634
  Unit-cell length b corresponding to the structure reported in
  angstroms.
354.843
  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
1.02466
  The radiation wavelength in angstroms.
 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å]
_reflns.d_resolution_low _reflns_shell.d_res_low
87.730
  The largest value in angstroms for the interplanar spacings
  for the reflection data. This is called the lowest resolution.
2.050
  The highest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the lowest
  resolution.
High resolution limit [Å]
_reflns.d_resolution_high _reflns_shell.d_res_high
2.000
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
2.000
  The smallest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the highest
  resolution.
Rmerge
_reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value
0.076
  The R sym value as a decimal number.
0.612
  R sym value in percent.
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique
_reflns.number_obs
140898
  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 _reflns_shell.meanI_over_sigI_obs
16.10
  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.
2.00
  The ratio of the mean of the intensities of the reflections
  classified as 'observed' (see _reflns.observed_criterion) in
  this shell to the mean of the standard uncertainties of the
  intensities of the 'observed' reflections in this
  shell.
Completeness [%]
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
100.0
  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.
100.0
  The percentage of geometrically possible reflections represented
  by all reflections measured for this shell.
Multiplicity
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
6.4
  Overall redundancy for this data set.
5.0
  Redundancy for the current shell.
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1VLG
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-07-23
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
87.7 - 2.000 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1780 / 0.2180
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
1EUM