Data quality metrics extracted from 1mn8.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 1MN8 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
SRS BEAMLINE PX14.2
  The make, model or name of the source of radiation.
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SRS
  Synchrotron site.
Beamline
_diffrn_source.pdbx_synchrotron_beamline
PX14.2
  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.
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
0.978
  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
SHARP
  The classification of the program according to its
  major function.
Refinement
_software.classification
SHELXL-97
  The classification of the program according to its
  major function.
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 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}
33.8
  Unit-cell length a corresponding to the structure reported in
  angstroms.
49.5
  Unit-cell length b corresponding to the structure reported in
  angstroms.
50.8
  Unit-cell length c corresponding to the structure reported in
  angstroms.
71.9
  Unit-cell angle alpha of the reported structure in degrees.
81.9
  Unit-cell angle beta of the reported structure in degrees.
80.0
  Unit-cell angle gamma of the reported structure in degrees.
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97770
  The radiation wavelength in angstroms.
0.97800
  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.
1.040
  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
1.000
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
1.000
  The smallest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the highest
  resolution.
Rmerge 
_reflns.pdbx_Rmerge_I_obs
0.062
  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
141760
  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
18.10
  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.
0.90
  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
86.0
  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.
 -
  Multiplicity - -
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1MN8
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2002-09-05
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 1.000 Å
Rfree
_refine.ls_R_factor_R_free
0.1690
WARNING: no Rwork given (but Rfree)!?
Structure solution method
_refine.pdbx_method_to_determine_struct
MIR