PS: There's also a very nice book edited by Peter Mueller with guided tutorials and example data (ranging from the simple to more complex cases), if you'd like to check it out at some point: Crystal Structure Refinement - A Crystallographer's Guide to SHELXL by Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas Schneider and Michael Sawaya. IUCr/Oxford, 2006. http://ukcatalogue.oup.com/product/9780198570769.do
I should add that my own experience is limited to the SHELX group of programs. I believe these are easy to use even for beginner small molecule crystallographers.--I hope you'd agree with that assessment soon, after your first small molecule structure! Best, Navdeep --- Navdeep Sidhu University of Goettingen http://shelx.uni-ac.gwdg.de/~nsidhu/ --- --- On Tue, Mar 25, 2014 at 11:20:40PM +0000, Andreas Förster wrote: > Thanks again for all the responses to my question about > small-molecule crystallography. I almost regret having sent the > student to the chemist. Trying this at home sounds like a fun > afternoon. > > On the ccp4 wiki, there was already a section describing how to > solve a small-molecule structure. I have now added a few points on > data collection based on the discussion here. > > strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Solve_a_small-molecule_structure > > > Andreas
