Re: [ccp4bb] Ligand geometry obs. vs. ideal

[Edwin Pozharski]

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?