In case it helps… After you've done unrestrained refinement, you can use prosmart to generate external self-restraints to the current conformation (using the -self_restrain keyword). This is flexible - you can specify residue ranges, and it works for protein, ligand, DNA/RNA, waters, etc. These external restraints will attempt to maintain the original relative conformation throughout refinement. If you want any help doing this, feel free to email me off-board.
Cheers,
Rob
On 12 Sep 2012, at 21:11, Edwin Pozharski wrote:
> You can do unrestrained refinement in refmac, at your resolution it may be OK. If you want to keep protein restrained, you can either use harmonic restraints or come up with a special cif-file for your ligand with large esd targets. There is no direct way to tell refmac to exclude specific residue from restraints, at least to my knowledge.
>
> Cheers,
>
> Ed.
>
> On 09/12/2012 02:44 PM, Yuri Pompeu wrote:
>> What is the best way to refine the ligand unrestrained and then generate measurements?
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