Data quality metrics extracted from 1jae.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 1JAE 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
IMAGE PLATE
  The general class of the radiation detector.
Detector
_diffrn_detector.type
MAR scanner 300 mm plate
  The make, model or name of the detector device used.
Software
Data reduction #1
_software.classification
MOSFLM (V. 5.23)
  The classification of the program according to its
  major function.
Data reduction #2
_software.classification
CCP4
  The classification of the program according to its
  major function.
Data scaling
_software.classification
CCP4
  The classification of the program according to its
  major function.
Phasing
_software.classification
X-PLOR (3.1)
  The classification of the program according to its
  major function.
Model building
_software.classification
X-PLOR (3.1)
  The classification of the program according to its
  major function.
Refinement
_software.classification
X-PLOR (3.1)
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
  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}
51.24
  Unit-cell length a corresponding to the structure reported in
  angstroms.
93.46
  Unit-cell length b corresponding to the structure reported in
  angstroms.
96.95
  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.
90.0
  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 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
1.650
  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
0.057
  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
58219
  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
99.9
  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
4.2
  Overall redundancy for this data set.
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
1JAE
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
1997-09-30
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
7.0 - 1.650 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1770 / 0.2060
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
PIG PANCREATIC ALPHA AMYLASE