[phenixbb] refinement with alternative molecules?
Su-Chang Lin
sul2005 at med.cornell.edu
Wed Jan 27 13:00:22 PST 2010
Hi Ralf,
I see. In this case, one molecule is about 100 amino acids.
The structural differences between two molecules is in the level of secondary elements (loops and helix).
Though the resolution is low, I would like to see if alt. conf. helps (to know the occupancies of two molecules, not to decrease the R factors). If I can use alt. conf. and NCS at the same time, it will be great.
I will try to refine the structure without NCS restraints.
Thanks!
Su-Chang
> Hi Su-Chang,
>
> > The error message I got is "Sorry: NCS restraints selections do
> > not produce any pairs of matching atoms".
>
> I've not spent much attention to the combination of alternative
> conformations and NCS restraints. The reason is that alt. conf. are
> useful if you have high resolution, and NCS if you have low
> resolution. If your resolution is sufficiently high to support
> alt. conf., I figured it should be OK to refine without NCS restraints.
>
> Ralf
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
More information about the phenixbb
mailing list