Huiying Li wrote:
> I used Coot:findwaters facility in REFMAC (CCP4 6.1.1) to add waters
> to the refined structure. Often for the well ordered water sites the
> routine added two water molecules in single water site, with their
> distance (~1 Angs) way shorter than allowed hydrogen bonding distance.
> I have to remove the extra water molecules manually.
Sounds like an old version. Things have improved.
>
> Is this a intended feature? It seems to only create extra work to the
> user.
:-(
> What is the purpose of having different chain IDs for waters output
> from this routine?
>
I thought (at the time) that it was sensible to add waters to a
different chain ID to the protein atoms (I still do, in fact). There
are others (somewhat less involved in model-building I suspect) that
think otherwise.
Paul.
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