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?
