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 <yuri.pom...@ufl.edu> 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
