Data Item _refine.pdbx_pd_proc_ls_prof_wR_factor

General

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

Item Description

Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, RB) is not properly a profile R factor. pdbx_pd_proc_ls_prof_wR_factor often called Rwp, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns Rwp = SQRT { sumi ( w(i) [ Iobs(i) - Icalc(i) ]2 ) / sumi ( w(i) [Iobs(i)]2 ) } Note that in the above equations, w(i) is the weight for the ith data point Iobs(i) is the observed intensity for the ith data point, sometimes referred to as yi(obs) or yoi. Icalc(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as yi(calc) or yci. n is the total number of data points (see _refine.pdbx_pd_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters.

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]+)?

Aliases

Alias Item Name Dictionary Name Dictionary Version
_pd_proc_ls_prof_wR_factor cif_pd.dic 1.0