[phenixbb] Multiple Metal Sites in Autosol

Ryan Henry Gumpper rgumpper1 at student.gsu.edu
Tue Jun 24 08:55:18 PDT 2014

??Hello All,

?I have a question regarding the metal assignments when using Autosol to process SAD datasets. I am new to field and I want to make sure that I am doing things correctly. My enzyme should contain 2 metal sites, one with Cu and one with Fe. We collected data at the Fe-edge, the Cu-PreEdge, and the Cu-Edge for a comparison. When I tell Autosol to search for 1 Cu site, using the Cu-Edge data, and another heavy atom Fe, it finds 33 sites all Cu with 2 being Fe. Likewise, using the same dataset, when I include S as an additional anomalous scattering moiety, it will find 1 Cu in the correct position and 32 S atoms--my protein does not contain 32 S atoms. Finally, when I include every possibility that was in my  crystallization buffer, this includes a fairly high concentration of MgCl2, and I tell it to search for 1 Cu site with the additional heavy atoms being Fe, S, Mg, and Cl, it seems that it is able to assign the Cu correctly, however it now gives Mg coordinated with Cu instead of H2O molecules, and this is not possible.  Should I include Mg and Cl in the search? And S? Also, why would it not be finding the Fe? Furthermore, and most importantly, why is it assigning so many heavy atom sites? I am having similar problems with the other two data sets as well.

Thank you very much in advance!


Ryan Gumpper
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