The percent deviation carries some relevance because small RDCs (close
to magic angle) don't influence much the fitted alignment tensor and
they also have intrinsically larger experimental relative error.
On 11/13/2013 8:18 PM, santhu kumar wrote:
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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