[phenixbb] Se SAD data to include Sulphurs?
Thomas C. Terwilliger
terwilliger at lanl.gov
Fri Dec 28 10:12:02 PST 2007
You can use phaser to choose what is sulfur and what is selenium. Try
something like this:
phenix.autosol 3 Se data=sad.sca seq_file=seq.dat \
Phaser will first locate Se atoms (and add any to your shelx list if
appropriate), then it will look for S atoms as well.
All the best,
> 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
> 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
> 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?
> am trying the autosol option anyway.
> Cheers, Partha
> phenixbb mailing list
> phenixbb at phenix-online.org
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