Index

Macromolecular dictionary (mmCIF) version 2.0.09

_refine.ls_R_factor_R_work

Definition:

   Residual factor R 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 working
   reflections (i.e. were included in 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.

   _refine.ls_R_factor_obs should not be confused with
   _refine.ls_R_factor_R_work; the former reports the results of a
   refinement in which all observed reflections were used, the
   latter a refinement in which a subset of the observed
   reflections were excluded from refinement for the calculation
   of a 'free' R factor. However, it would be meaningful to quote
   both values if a 'free' R factor were calculated for most of
   the refinement, but all of the observed reflections were used
   in the final rounds of refinement; such a protocol should be
   explained in _refine.details.

       sum|F~obs~ - F~calc~|
   R = ---------------------
            sum|F~obs~|

   F~obs~  = the observed structure-factor amplitudes
   F~calc~ = the calculated structure-factor amplitudes

   sum is taken over the specified reflections

Type: float

Mandatory item: no

Related item: _refine.ls_wR_factor_R_work (alternate)

Category: refine