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ncs-strict and waters

Mon Feb 26 17:27:59 EST 1996

> I'm currently refining a crystal structure which has 2 mols. in the
> asymmetric unit. I want to be able to conduct a full SA run maintaining
> NCS-strict restraints on the protein, but not apply these restraints
> to waters ( as i'm sure the water structure is different over the 
> two mols.).
> Does anyone know how i might do this? Or alternatively a weight that
> i can give the protein using the NCS-restraints command to make
> it equivalent to NCS-strict?

The best way, I would have thought, would be to specify NCS-restraints
with a high (say 1000 Kcal/A^2) restraint weight on the protein.
That would keep the monomers almost identical. (you can always use free-R to
see if this leads to over-fitting) Then you can have a different
water structure for each monomer. It may be wise to try different
restraint weights, depending in what resolution your data goes to...

Hope this helps,


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