Data Item _refine_ls_shell.wR_factor_R_free
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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 current 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 | +∞ |
Related Items 
| Related Item Name | Relation Type |
|---|---|
| _refine_ls_shell.R_factor_R_free | alternate |