Item _refine.ls_R_factor_R_free

Description

              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 test
               (i.e., excluded from refinement) reflections when refinement
               included 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|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

Local Description

Residual factor R for reflections that satisfy the resolution and observation limits 
and that were excluded from refinement to be used for cross validation in a "free" 
R-factor set.

Details of how reflections were assigned to the working and test sets
can be given in R-free selection details data item.

Category

Local Item Examples

Example 1:

0.339

Example 2:

0.230

Mandatory Code

Data Type Code

Enumeration Range

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