Data Item _refine_ls_shell.wR_factor_R_free

General

Item name
_refine_ls_shell.wR_factor_R_free
Category name
refine_ls_shell
Attribute name
wR_factor_R_free
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from 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. ( sum|w |Yobs - Ycalc|2| )1/2 wR = ( ---------------------------- ) ( sum|w Yobs2| ) Yobs = the observed amplitude specified by _refine.ls_structure_factor_coef Ycalc = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight 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

+∞