Hello Santhosh--
>
> To find how good a refinement is, R-factors or Q-factor is used as a general
> broad indicator.
>
> R-factor defined as : sqrt{Sum[(Exp-obs)^2])/Sum[Exp^2]/2}
>
> This R-factor is a good indicator of the over-all data fit but is there any
> such
> indicator for residue wise improvement. I tried residue wise R-factor as :
>
> Residue R-factor : |Exp - Obs| / |Exp|
> [basically percent deviation].
>
Gabriel is correct that R-factor does take into account the magnitude
of RDCs, but for a per-residue metric, if you have semi-quantitative
errors, how about this residual:
|Exp - Calcd| / |err|
??
Charles
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