Data Item _refine.ls_wR_factor_R_free
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General 
- Item name
- _refine.ls_wR_factor_R_free
- Category name
- refine
- Attribute name
- ls_wR_factor_R_free
- Required in PDB entries
- no
- Used in current PDB entries
- Yes, in about 2.5 % of entries
Item Description
Weighted residual factor wR 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 test
(i.e., excluded from 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.
( 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
- int 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_R_factor_R_free | alternate |