Data quality metrics extracted from 4nnk.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Experimental information for 4NNK 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
OTHER
  The make, model or name of the source of radiation.
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
2013-04-25
  The date of data collection.
Detector
_diffrn_detector.type
RAYONIX MX-225
  The make, model or name of the detector device used.
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.979
  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 (Zbyszek Otwinowski; hkl@hkl-xray.com)
  The classification of the program according to its
  major function.
Phasing
_software.classification
SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
  The classification of the program according to its
  major function.
Refinement
_software.classification
REFMAC (5.7.0029; Garib N. Murshudov; garib@ysbl.york.ac.uk)
  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}
52.445
  Unit-cell length a corresponding to the structure reported in
  angstroms.
55.689
  Unit-cell length b corresponding to the structure reported in
  angstroms.
65.043
  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
0.97900
  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
2.310
  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.
  Rmerge -
  Rmeas -
  Rpim -
  Total number of observations -
  Total number unique -
  <I/σ(I)> -
  Completeness [%] -
  Multiplicity -
  CC(1/2) -

Refinement
PDB entry ID
_entry.id
4NNK
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2013-11-18