_exptl.method

  The method used in the experiment.

_diffrn_radiation.pdbx_diffrn_protocol

  SINGLE WAVELENGTH, LAUE, or MAD.

_diffrn_source.source

  The general class of the radiation source.

_diffrn_source.type

  The make, model or name of the source of radiation.

_diffrn_source.pdbx_synchrotron_site

  Synchrotron site.

_diffrn_source.pdbx_synchrotron_beamline

  Synchrotron beamline.

_diffrn.ambient_temp

  The mean temperature in kelvins at which the intensities were
  measured.

_diffrn_detector.detector

  The general class of the radiation detector.

_diffrn_detector.pdbx_collection_date

  The date of data collection.

_diffrn_detector.type

  The make, model or name of the detector device used.

_diffrn_source.pdbx_wavelength_list

  Comma separated list of wavelengths or wavelength range.

_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.

_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

  The radiation wavelength in angstroms.

  Anisotropic diffraction limit along principal axis 1 (of
  ellipsoid fitted to the diffraction cut-off surface).

  Principal axis 1 (X component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Principal axis 1 (Y component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Principal axis 1 (Z component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Anisotropic diffraction limit along principal axis 2 (of
  ellipsoid fitted to the diffraction cut-off surface)

  Principal axis 2 (X component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Principal axis 2 (Y component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Principal axis 2 (Z component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Anisotropic diffraction limit along principal axis 3 (of
  ellipsoid fitted to the diffraction cut-off surface)

  Principal axis 3 (X component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Principal axis 3 (Y component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Principal axis 3 (Z component) of ellipsoid fitted to the
  diffraction cut-off surface. The applicable orthogonalization
  convention is that specified by
  _reflns.pdbx_orthogonalization_convention.

  Type of signal used for
  _reflns.pdbx_observed_signal_threshold and _refln.pdbx_signal
  
  In the enumeration details:
  
  Imean is the inverse-variance weighted mean intensity of all
  measurements for a given symmetry-unique reflection
  
  Ihalf is the inverse-variance weighted mean intensity of a
  random half-selection of all measurements for a
  given symmetry-unique reflection

  The threshold value for _refln.pdbx_signal as used to
  define the status of an individual reflection according
  to the description in _refln.pdbx_signal_status.

_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.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all

  The redundancy-independent merging R factor value Rrim,
  also denoted Rmeas, for merging all intensities in this
  data set.
  
  sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rrim = ----------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~   = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations of
  reflection i
  	       N~i~   = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.

  The redundancy-independent merging R factor value Rrim,
  also denoted Rmeas, for merging all intensities in a
  given shell.
  
  sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rrim = --------------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~   = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations of
  reflection i
  	      N~i~   = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.

  The redundancy-independent merging R factor value Rrim,
  also denoted Rmeas, for merging all intensities in a
  given shell.
  
  sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rrim = --------------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~   = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations of
  reflection i
  	      N~i~   = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.

_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all

  The precision-indicating merging R factor value Rpim,
  for merging all intensities in this data set.
  
  sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rpim = --------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~   = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations
  of reflection i
  N~i~   = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.

  The precision-indicating merging R factor value Rpim,
  for merging all intensities in a given shell.
  
  sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rpim = --------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~   = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations of
  reflection i
  N~i~   = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.

  The precision-indicating merging R factor value Rpim,
  for merging all intensities in a given shell.
  
  sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
  Rpim = --------------------------------------------------
  sum~i~ ( sum~j~ I~j~ )
  
  I~j~   = the intensity of the jth observation of reflection i
  <I~i~> = the mean of the intensities of all observations of
  reflection i
  N~i~   = the redundancy (the number of times reflection i
  has been measured).
  
  sum~i~ is taken over all reflections
  sum~j~ is taken over all observations of each reflection.
  
  Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
  Biol. 4, 269-275.
  Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
  30, 203-205.
  Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.

_reflns.pdbx_number_measured_all

  Total number of measured reflections.

_reflns.number_obs _reflns_shell.number_unique_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.

  The total number of measured reflections classified as 'observed'
  (see _reflns.observed_criterion) which are symmetry-unique
  after merging for this shell.

  The total number of measured reflections classified as 'observed'
  (see _reflns.observed_criterion) which are symmetry-unique
  after merging for this shell.

_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs

  The mean of the ratio of the intensities to their
  standard uncertainties, <I/sigma(I)>.

  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.

  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.

_reflns.pdbx_percent_possible_spherical

  Completeness (as a percentage) of symmetry-unique data
  within the sphere defined by the diffraction limits
  (_reflns.d_resolution_high and
  _reflns.d_resolution_low) relative to all possible
  symmetry-unique reflections within that sphere.
  
  In the absence of an anisotropy description this is
  identical to _reflns.percent_possible_obs.

_reflns.pdbx_percent_possible_ellipsoidal

  Completeness (as a percentage) of symmetry-unique data
  within the intersection of (1) a sphere (defined by the
  diffraction limits, _reflns.d_resolution_high and
  _reflns.d_resolution_low) and (2) the ellipsoid
  (described by __reflns.pdbx_aniso_diffraction_limit_*
  items), relative to all possible symmetry-unique
  reflections within that intersection.

_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy

  Overall redundancy for this data set.

  Redundancy for the current shell.

  Redundancy for the current shell.

_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half

  The Pearson's correlation coefficient expressed as a decimal value
  between the average intensities from randomly selected
  half-datasets.
  
  	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33

  The Pearson's correlation coefficient expressed as a decimal value
  between the average intensities from randomly selected
  half-datasets within the resolution shell.
  
  	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33

  The Pearson's correlation coefficient expressed as a decimal value
  between the average intensities from randomly selected
  half-datasets within the resolution shell.
  
  	      Ref: Karplus & Diederichs (2012), Science 336, 1030-33

_reflns.pdbx_percent_possible_spherical_anomalous

  Completeness (as a percentage) of symmetry-unique
  anomalous difference data within the sphere defined by
  the diffraction limits (_reflns.d_resolution_high and
  _reflns.d_resolution_low) relative to all possible
  symmetry-unique anomalous difference data within that
  sphere.
  
  In the absence of an anisotropy description this is
  identical to _reflns.pdbx_percent_possible_anomalous.

_reflns.pdbx_percent_possible_ellipsoidal_anomalous

  Completeness (as a percentage) of symmetry-unique
  anomalous difference data within the intersection of
  (1) a sphere (defined by the diffraction limits,
  _reflns.d_resolution_high and _reflns.d_resolution_low)
  and (2) the ellipsoid (described by
  __reflns.pdbx_aniso_diffraction_limit_* items),
  relative to all possible symmetry-unique anomalous
  difference data within that intersection.

_reflns.pdbx_redundancy_anomalous

  The overall redundancy of anomalous difference data
  within the sphere defined by the diffraction limits
  (_reflns.d_resolution_high and
  _reflns.d_resolution_low), i.e. data for which
  intensities for both instances of a Friedel pair are
  available for an acentric reflection.

_reflns.pdbx_CC_half_anomalous

  The overall correlation coefficient between two randomly
  chosen half-sets of anomalous intensity differences,
  I(+)-I(-) for anomalous data within the sphere defined
  by the diffraction limits (_reflns.d_resolution_high and
  _reflns.d_resolution_low), i.e. data for which
  intensities for both instances of a Friedel pair are
  available for an acentric reflection.

_reflns.pdbx_absDiff_over_sigma_anomalous

  The overall mean ratio of absolute anomalous intensity
  differences to their standard deviation within the
  sphere defined by the diffraction limits
  (_reflns.d_resolution_high and
  _reflns.d_resolution_low) and using data for which
  intensities for both instances of a Friedel pair are
  available for an acentric reflection.
  
  |Dano|
  -------------
  sigma(Dano)
  
  with
  
  Dano        = I(+) - I(-)
  sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 )

_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