Index

Macromolecular dictionary (mmCIF) version 2.0.09

_refine.ls_restrained_S_obs

Name:
'_refine.ls_restrained_S_obs'

Definition:

   The least-squares goodness-of-fit parameter S' for reflection
   data classified as observed (see _reflns.observed_criterion)
   after the final cycle of least-squares refinement. This
   parameter explicitly includes the restraints applied in
   the least-squares process. See also the definition of
   _refine.ls_goodness_of_fit_obs.

        (   sum   |w    |Y~obs~  - Y~calc~|^2^| )^1/2^
        ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| )
   S' = ( ------------------------------------- )
        (      N~ref~ + N~restr~ - N~param~     )

   Y~obs~   = the observed coefficients
              (see _refine.ls_structure_factor_coef)
   Y~calc~  = the calculated coefficients
              (see _refine.ls_structure_factor_coef)
   w        = the least-squares reflection weight
              [1/(e.s.d. squared)]

   P~calc~  = the calculated restraint values
   P~targ~  = the target restraint values
   w~r~     = the restraint weight

   N~ref~   = the number of reflections used in the refinement
              (see _refine.ls_number_reflns_obs)
   N~restr~ = the number of restraints
              (see _refine.ls_number_restraints)
   N~param~ = the number of refined parameters
              (see _refine.ls_number_parameters)

   sum  is taken over the specified reflections
   sumr is taken over the restraints

Type: float

Mandatory item: no

Alias:
_refine_ls_restrained_S_obs (cif_core.dic version 2.0.1)
The permitted range is [0.0, infinity)

Category: refine