-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Yuri,
at 1.18A resolution you can also refine using shelxl. It's basically your choice on a per-atom-basis what properties you wish to restrain and which to leave unrestrained. With L.S. refinement and given enough RAM it can print esds of your coordinates to its log file from which you can calculate all properties you mention - some of these might already be in the log-file itself. Cheers, Tim On 09/12/2012 08:44 PM, Yuri Pompeu 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 > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFQUak9UxlJ7aRr7hoRApdnAJ0SvhnucqonoCCrwaYMXaNeYlRPXACeJdyz qxDduM1vcxPCMYOmtkIOtkY= =Wt7O -----END PGP SIGNATURE-----
