[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.


> 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
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