Item _mdb_align_templates.refine_ls_R_factor_R_work
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 working
(i.e., included in 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.
_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
Category
mdb_align_templates
Mandatory Code
no
Data Type Code
float
Enumeration Range
| Minimum Value |
Maximum Value |
| 0.0 |
n.a. |
| 0.0 |
0.0 |
