Hello Charles and others,
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].
But % deviation seems to show a large change if very small RDC values such
as 0.05 changes even slightly. [ While the RDC values of other residues are
much greater than 0.05]. I have seen a papers mention Residue wise
R-factors and wondering what is the formulation used. [Toward a unified
representation of protein structural dynamics in solution by McCammon et
al].
Thanks
Santhosh
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