Hi Engin, On Tue, Sep 08, 2009 at 04:06:20PM -0700, Engin Ozkan wrote: ... > On a related point, I would appreciate any pointers, especially on > software like shelx, sharp, solve, and mlphare, on treating clusters at > resolutions where the heavy atoms are not resolved (at 6A or worse). > Until now, I've had much better luck just working on the Patterson > myself, and heavy atom searches and heavy atom position refinement with > software seem to invariably mess up the sites. Treating heavy metal > clusters as point scatterers is the preferred way in the literature, but > this could be implemented a few different ways. Any opinions are > appreciated.
SHARP has a feature whereby a cluster can be treated like a point scatterer with a scattering factor that is the spherical average of the atoms. The usage is briefly described here: http://www.globalphasing.com/sharp/manual/appendix3.html#generalSPHCLUSTER Regards, ClAuS
