[phenixbb] Se SAD data to include Sulphurs?

Partha Chakrabarti ppchak at gmail.com
Fri Dec 28 09:48:48 PST 2007


I have a SAD dataset collected at 0.979A to very good completeness and
redundancy, upto 2.1A. Two molecules in AU, each containing 2 Se and the
solvent content is 40%. The Signal to noise is more than 1 upto 2.1A ,
however solve resolve and phaser did not work.

I am not an expert but what is getting somewhere is if I use SHELEX (or
hyss) to find the sites, pick the best 3 of them, use MLPHARE or so to
refine and Addsolve to find the other Se. However, looks like the fourth Se
is less ordered. Now, the SHELEX file also finds several others which I
guess are Sulphurs. I can see helix like density in the map after Addsolve
(& resolve) or SHELEXE but have not been able to place any aromatic residue
yet. I guess one problem is lack of proper NCS and low solvent content.

Could someone point me to a method in which I can improve the map by
including the Sulphurs? For example, using the already found Se as seeds? I
am trying the autosol option anyway.

Cheers, Partha
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