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 <kj...@berkeley.edu> Date: Friday, February 12, 2010 4:21 pm Subject: Re: [ccp4bb] SHELXL refinement To: CCP4BB@JISCMAIL.AC.UK > 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 <adat...@jhmi.edu> 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. > >
