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You could also try the original WASP here (also for coloured Indo-dutch catholics): http://xray.bmc.uu.se/cgi-bin/gerard/rama_server.pl or you can use the latest WHAT_CHECK that also has an implementation of Nayal and Di Cera's algorithm. Cheers, Robbie > Date: Mon, 20 Dec 2010 22:59:53 +0000 > From: [log in to unmask] > Subject: Re: [ccp4bb] Mg2+ or water > To: [log in to unmask] > > On 20/12/10 21:48, Robbie Joosten wrote: > > > > > > Also note that Mg2+ is significantly smaller than water. It fits in > > places where water cannot go. This doesn't look like a magnesium site > > on first glance. > > I tend to agree with Robbie. I wonder what WASP would say... (if you > use Coot, you can try the "Highly Coordinated Waters" validation test - > a symmetry-enhanced implementation of the Nayal & Di Cera (1996) algorithm). > > Paul.