Hi Wolfram,
This was an early study on the subject:
http://www.ncbi.nlm.nih.gov/pubmed/8594192
The software is still accessible via the STAN server.
Cheers,
Robbie
> Date: Tue, 14 Jun 2011 17:51:21 -0400
> From: wtem...@gmail.com
> Subject: [ccp4bb] non-waters among structured solvent atoms
> To: CCP4BB@JISCMAIL.AC.UK
>
> Dear colleagues,
> following a discussion in our lab, I have volunteered to dig out
> articles from the literature about erroneous assignments of non-water
> entities such as metal ions, halides in protein models. For example I
> have the faint recollection that data mining of the PDB for suspect
> "water" assemblies matching the geometry of coordinated cations has
> previously been described. But none of my google searches has turned
> up the references I was looking for. Could someone point me in the
> right direction, please?
> Many thanks,
> Wolfram Tempel
