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Item _refine.ls_R_factor_obs
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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.
_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
refine
Mandatory Code
no
Data Type Code
float
Enumeration Range
Minimum Value |
Maximum Value |
0.0 |
n.a. |
0.0 |
0.0 |
Alias Names
Alias Name |
Dictionary |
Version |
_refine_ls_R_factor_obs |
cif_core.dic |
2.0.1 |
Related Items
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Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
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