Thanks for the help everyone. I ended up finding what Kevin suggested was the problem. The END statement was not in the right place but before the water molecules.
Thanks again,
Ajit B.
----- Original Message -----
From: Kevin Jude <[log in to unmask]>
Date: Friday, February 12, 2010 4:21 pm
Subject: Re: [ccp4bb] SHELXL refinement
To: [log in to unmask]
> I haven't had the good fortune of using SHELXL in a few years, but I
> seem to
> recall that you need to make sure that you don't have an END statement
> preceding your newly added waters. Check this after each cycle of SHELXWAT.
>
> best wishes
> kmj
>
> On Fri, Feb 12, 2010 at 1:45 PM, Ajit Datta <[log in to unmask]> wrote:
>
> > Hello everyone,
> > I have one more non-CCP4 related question again. I have been
> trying to
> > refine a structure using SHELXL at ~1.0A. I added waters using SHELXWAT,
> > however, it seems that the water molecules are not getting refined
> in the
> > subsequent cycles. (B factor is at 50.00 for all of them). I can
> also see
> > positive density at all the water positions with COOT.
> > Can anyone let me know, what did I miss.
> >
> > Thanks
> >
> > Ajit B.
> >
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