Data Item _refine.ls_goodness_of_fit_ref

General

Item name
_refine.ls_goodness_of_fit_ref
Category name
refine
Attribute name
ls_goodness_of_fit_ref
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |2 | }1/2 S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u2)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the 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

+∞

Aliases

Alias Item Name Dictionary Name Dictionary Version
_refine_ls_goodness_of_fit_ref cif_core.dic 2.3