_exptl.method

  The method used in the experiment.

_diffrn_radiation.pdbx_diffrn_protocol

  SINGLE WAVELENGTH, LAUE, or MAD.

_software.classification

  The classification of the program according to its
  major function.

_software.classification

  The classification of the program according to its
  major function.

_software.classification

  The classification of the program according to its
  major function.

_software.classification

  The classification of the program according to its
  major function.

_software.classification

  The classification of the program according to its
  major function.

_software.classification

  The classification of the program according to its
  major function.

_symmetry.space_group_name_H-M

  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.

_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}

  Unit-cell length a corresponding to the structure reported in
  angstroms.

  Unit-cell length b corresponding to the structure reported in
  angstroms.

  Unit-cell length c corresponding to the structure reported in
  angstroms.

  Unit-cell angle alpha of the reported structure in degrees.

  Unit-cell angle beta of the reported structure in degrees.

  Unit-cell angle gamma of the reported structure in degrees.

_diffrn_radiation_wavelength.wavelength

_reflns.d_resolution_low _reflns_shell.d_res_low

  The largest value in angstroms for the interplanar spacings
  for the reflection data. This is called the lowest resolution.

  The highest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the lowest
  resolution.

  The highest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the lowest
  resolution.

_reflns.d_resolution_high _reflns_shell.d_res_high

  The smallest value in angstroms for the interplanar spacings
  for the reflection data. This is called the highest resolution.

  The smallest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the highest
  resolution.

  The smallest value in angstroms for the interplanar spacings
  for the reflections in this shell. This is called the highest
  resolution.

_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs

  The R value for merging intensities satisfying the observed
  criteria in this data set.

  The value of Rmerge(I) for reflections classified as 'observed'
  (see _reflns.observed_criterion) in a given shell.
  
  sum~i~(sum~j~|I~j~ - <I>|)
  Rmerge(I) = --------------------------
  sum~i~(sum~j~<I>)
  
  I~j~ = the intensity of the jth observation of reflection i
  <I>  = the mean of the intensities of all observations of
  reflection i
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection

  The value of Rmerge(I) for reflections classified as 'observed'
  (see _reflns.observed_criterion) in a given shell.
  
  sum~i~(sum~j~|I~j~ - <I>|)
  Rmerge(I) = --------------------------
  sum~i~(sum~j~<I>)
  
  I~j~ = the intensity of the jth observation of reflection i
  <I>  = the mean of the intensities of all observations of
  reflection i
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection

_reflns_shell.number_measured_obs

  The number of reflections classified as 'observed'
  (see _reflns.observed_criterion) for this
  shell.

  The number of reflections classified as 'observed'
  (see _reflns.observed_criterion) for this
  shell.

_reflns.number_obs

  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.

_reflns.percent_possible_obs

  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.

_entry.id

_pdbx_database_status.recvd_initial_deposition_date

_refine.ls_d_res_low _refine.ls_d_res_high

_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free

_refine.pdbx_method_to_determine_struct