[phenixbb] refinement with alternative molecules?
PAfonine at lbl.gov
Thu Jan 28 10:44:05 PST 2010
that's interesting indeed. I would love to have a look at this
structure: whether when it's published, or you don't mind sending it to
On 1/28/10 1:15 AM, Su-Chang Lin wrote:
> Hi Ralf,
> I've done the refinement with alt. conf.. The occupancy is 0.58 for Mol A, 0.42 for Mol B.
> The maps look OK. R-factors drops a little bit.
> Before when I put Mol A in that region for refinement, I saw additional densities (a helix) for Mol B.
> When I put Mol B in the region for refinement, I saw additional densities (loops) for Mol A.
> Now with alt. conf. there are no additional densities.
> Can I use the occupancies for publication? Or do I need to do/check something else?
>> Hi Su-Chang,
>>> I will try to refine the structure without NCS restraints.
>> I'd be interested to know how it goes, although I'm too busy to get
>> into the NCS code right now.
>> If the resolution is low I'd think it is better to use NCS, without
>> alt. conf. The mismatches you saw between related molcules may
>> be pure artifacts. But trying is better than guessing!
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>> phenixbb at phenix-online.org
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