-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Andre,
as a rule of thumb you should cut the resolution for shelxd in SAD where the anomalous selfCC as reported by shelxc drops below 30%. The second important figure is a correct solvent content for shelxe, but only really if you do not use the current beta version of shelxe (available upon email request to George Sheldrick or me) which is a lot less sensitive to this parameter thanks to its autotracing. Pick the correct solution by looking at the phs-files created by shelxe. In my opinion this is much better (at least for "visual" people) than looking at figures and statistics. The phs-files can be loaded into coot after loading the .hat-files also created by shelxe (if coot crashes when you load the hat-file, edit it and remove everything below the first occurrence of the word "END"). Tim On 11/11/2011 12:31 PM, Andre Godoy wrote: > Hello everyone. > > I'm a begginer in crystallography, especially in EP and I'm trying to > solve a structure by SAD. Right now I'm trying to solve the > substructure on shelxD by running hkl2map, but I'm finding hard to > chose between solutions. So I'm asking, what should by my solution > criteria (CCall, number of diferent solutions, site occupancy, or > something else...). Also, how I can choose the HA sites number and > resolution cut-off. Many "tutorials" have different awnsers for those > question, so I'm a little lost right now. Any help will be > apreciated!! > > Best wishes to all > > Andre Godoy > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFOvSChUxlJ7aRr7hoRAncTAKCFJkch6D5OB9Um2hubla4WjXEZpgCg1xee u3gbcDQ7t62PYey+LQNnXRw= =YSvQ -----END PGP SIGNATURE-----
