I second Tim Gruene's suggestion of SHELXL; it's perfect for this.
However, there is a steep learning curve, so I strongly urge you to
pay close attention to the SHELXL (and SHELXPRO) manuals.
On Wed, Sep 12, 2012 at 11:44 AM, Yuri Pompeu <[log in to unmask]> wrote:
> Hi everyone,
> I am trying to show that a ligand underwent catalysis during a soaking experiment.
> One of the things I would like to show is the geometry of the ligand, bond angles/lengths, dihedrals, etc...
> One of my models has a hi-res of 1.18A and the ligand density is really clear and complete.
> What is the best way to refine the ligand unrestrained and then generate measurements?
> Also, the idea is to finally compare to ideal geometry. How should I generate these values (any softwares in mind)?
> ANy idea is welcome.
> Thanks a lot
|