Data quality metrics extracted from 2aig.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 2AIG at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
  The method used in the experiment.
Source type
_diffrn_source.source
ROTATING ANODE
  The general class of the radiation source.
Source details
_diffrn_source.type
RIGAKU RUH2R
  The make, model or name of the source of radiation.
Detector technology
_diffrn_detector.detector
DIFFRACTOMETER
  The general class of the radiation detector.
Detector
_diffrn_detector.type
ENRAF-NONIUS FAST
  The make, model or name of the detector device used.
Software
Data collection
_software.classification
MADNES
  The classification of the program according to its
  major function.
Data reduction #1
_software.classification
ABSCORR/ABSURD/CCP4
  The classification of the program according to its
  major function.
Data reduction #2
_software.classification
MADNES
  The classification of the program according to its
  major function.
Data scaling #1
_software.classification
ABSCORR
  The classification of the program according to its
  major function.
Data scaling #2
_software.classification
ABSURD
  The classification of the program according to its
  major function.
Data scaling #3
_software.classification
CCP4
  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
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32 1 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}
73.55
  Unit-cell length a corresponding to the structure reported in
  angstroms.
73.55
  Unit-cell length b corresponding to the structure reported in
  angstroms.
96.52
  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
1.54180
  The radiation wavelength in angstroms.
 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
20.000
  The largest value in angstroms for the interplanar spacings
  for the reflection data. This is called the lowest resolution.
2.420
  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
2.300
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
2.300
  The smallest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the highest
  resolution.
Rmerge 
_reflns.pdbx_Rmerge_I_obs
0.106
  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
11018
  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
5.40
  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.
 -
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
81.6
  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.
48.2
  The percentage of geometrically possible reflections represented
  by all reflections measured for this shell.
Multiplicity 
_reflns.pdbx_redundancy
2.5
  Overall redundancy for this data set.
 -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
2AIG
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
1997-10-12
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
7.0 - 2.600 Å
R
_refine.ls_R_factor_obs
0.1910
Rwork
_refine.ls_R_factor_R_work
0.1910
WARNING: no Rfree given?
Structure solution method
_refine.pdbx_method_to_determine_struct
RIGID BODY
Starting model
_refine.pdbx_starting_model
NATIVE ADAMALYSIN II (PDB ENTRY 1IAG)