Re: [ccp4bb]: refmac5 overlapping ligands

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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David Goetz wrote:
> 
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> 
> Dear all,
>         A quick search of the archives failed to provide an answer to the
> following question:
> 
> In refmac5, can one refine two different overlapping monomers -amino acid
> residues, ligands, metals etc. ? Note that this is not the same as
> alternate conformations, in which the overlapping monomers are the same. I
> know how to do this in CNS/X-plor, but I wish to take advantage of TLS
> refinement.
> 
> Thanks,
> Dave Goetz


 Yees - if you give both groups partial occupancies, then the internal
restraints for each residue/ligand/ are maintained, but there is no VDW
clash.
Similarly metal Links can include a partial_occup flag.

 So all you need is std PDB format.

What is harder are linked partial occupancies - eg LYSA + HOHsA, with
appropriate VDW checks between them, and another conformation: LYSB and
HOHsB. 

I think Garib has this in place - will check..
Eleanor
Eleanor