Index

Protein Data Bank exchange dictionary (pdbx) version 1.0521

_refine.pdbx_pd_proc_ls_prof_wR_factor

Definition:

   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, R~B~) is not properly
       a profile R factor.
       pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a
       weighted fitness metric for the agreement between the
       observed and computed diffraction patterns
       R~wp~ = SQRT {
   sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ )
           / sum~i~ ( w(i) [I~obs~(i)]^2^ ) }
   Note that in the above equations,
   w(i) is the weight for the ith data point 
   I~obs~(i) is the observed intensity for the ith data
   point, sometimes referred to as y~i~(obs) or
   y~oi~.
   I~calc~(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 y~i~(calc) or
    y~ci~.
   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.

Type: float

Mandatory item: no

Category: refine