Data Item _refine.ls_restrained_S_obs

General

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

Item Description

The least-squares goodness-of-fit parameter S' for reflection data classified as observed (see _reflns.observed_criterion) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_obs. ( sum |w |Yobs - Ycalc|2| )1/2 ( + sumr|wr |Pcalc - Ptarg|2| ) S' = ( ------------------------------------- ) ( Nref + Nrestr - Nparam ) Yobs = the observed coefficients (see _refine.ls_structure_factor_coef) Ycalc = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] Pcalc = the calculated restraint values Ptarg = the target restraint values wr = the restraint weight Nref = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) Nrestr = the number of restraints (see _refine.ls_number_restraints) Nparam = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraints

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_restrained_S_obs cif_core.dic 2.0.1