It used to be common to only include reflections for which I > x sigma(I) in refinement, with x often being 3.
However, nowadays this is not considered good practise, as reflections with small Is are likely to have I < 3 sigma(I), but are also important for refinement.
In small molecule crystallography I think it is still common to have a sigma criterion.
if, in this respect, you have used default settings in data reduction and refinement, you should select "none" or "n.a." in the deposition process.
Mark J van Raaij
Lab 20B
Dpto de Estructura de Macromoleculas
Centro Nacional de Biotecnologia - CSIC
c/Darwin 3
E-28049 Madrid, Spain
tel. (+34) 91 585 4616
http://www.cnb.csic.es/~mjvanraaij
On 14 Nov 2013, at 12:06, Faisal Tarique wrote:
> Dear all
>
> I request you to please explain the "Observed criterion sigma" value
> required during pdb deposition. Does it depends on the methods of data
> integration and scaling ? if yes then what are the values for the data
> processed through scalepack2mtz (HKL2000) and scala (mosflm)..
>
> --
> Regards
>
> Faisal
> School of Life Sciences
> JNU
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