Data Item _refine.ls_R_factor_R_work

General

Item name
_refine.ls_R_factor_R_work
Category name
refine
Attribute name
ls_R_factor_R_work
Required in PDB entries
no
Used in current PDB entries
Yes, in about 86.9 % of entries

Item 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 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|Fobs - Fcalc| R = --------------------- sum|Fobs| Fobs = the observed structure-factor amplitudes Fcalc = the calculated structure-factor amplitudes sum is taken over the specified reflections

Additional Descriptive Information for Depositors

               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

Data Type

Data type code
float
Data type detail
float item types are the subset of numbers that are the floating numbers.
Primitive data type code
numb
Regular expression
-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?

Allowed Boundary Conditions

Minimum Value Maximum Value
0.0

+∞

Advisory Boundary Conditions

Minimum Value Maximum Value
0.1 0.3