Index

Macromolecular dictionary (mmCIF) version 2.0.09

_refine.ls_wR_factor_R_free

Definition:

   Weighted residual factor wR for reflections that satisfy the
   resolution limits established by _refine.ls_d_res_high and
   _refine.ls_d_res_low and the observation limit established by
   _reflns.observed_criterion, and that were used as the test
   reflections (i.e. were excluded from the refinement) when the
   refinement included the calculation of a 'free' R factor.
   Details of how reflections were assigned to the working and
   test sets are given in _reflns.R_free_details.

        ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^
   wR = ( ---------------------------- )
        (        sum|w Y~obs~^2^|      )

   Y~obs~  = the observed amplitude specified by
             _refine.ls_structure_factor_coef
   Y~calc~ = the calculated amplitude specified by
             _refine.ls_structure_factor_coef
   w       = the least-squares weight

   sum is taken over the specified reflections

Type: float

Mandatory item: no

Related item: _refine.ls_R_factor_R_free (alternate)

Category: refine