On Feb 6, 2009, at 15:58, Andy Millston wrote:
I am told by a mentor that rigid body refinement should never be the last refinement before submission to pdb. Any idea why?
When restrained refinement 'messes up a conformation' it is extremely likely it does it for a perfectly sound reason. This could be that for example that the conformation is wrong, or that the restraints used to describe it are wrong.
You should use that as a warning that your structure needs more work.
Structures in which every round of retrained refinement messes up a conformation, is there any alternative to not using rigid body refinement?
Yes, work more on the refinement. Did you validate your structure using eg MolProbity?
A.
Andy
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