[sharp-discuss] Heavy Atom Search

Clemens Vonrhein vonrhein at globalphasing.com
Tue Aug 8 17:03:55 BST 2006


Dear Nick,

autoSHARP uses the 'George Sheldrick' values for a good solution -
after all, he's written SHELXC/SHELXD. However, these cut-off values
are rather strict and (in my experience) only achievable with really
good data.

What does autoSHARP tell you above this line (maybe you could post the
whole SHELXD/LISTautoSHARP.html file)? Are you getting:

  - good CC values (as calculate by autoSHARP, not the onese from
    SHELXD)?

  - a nice 'jump' in the OCC plot (doesn't happen if you have soaks,
    like I, Hg, TaBr ...)

  - a nice bi-modal distribution (solutions vs. non-solutions) in the
    CC(all)/patfom plot and CC all/weak plot?

Do the sites autoSHARP finds refine? Does autoSHARP finds more?

There are half a dozen other things you might want to check or that
you could try - but it depends on your particular problem ...

Cheers

Clemens


On Tue, Aug 08, 2006 at 11:54:48AM -0400, Noinaj wrote:
> Hi,
> 
> I am new to SHARP/autoSHARP and have a quick question.  I have performed the Heavy Atom Detection procedure within autoSHARP using SHELXD.  While it seems to return sites, the following NOTE seems to always follow the SHELXD - Cycle 1....
> 
> NOTE    : No solution fulfilling quality criteria has been found (after 1000
>            trials)
> 
> What exactly does this mean?  Are the sites that autoSHARP (SHELXD) does seems to find good or bad?
> 
> Thanks in advance for all feedback!
> 
> 
> Cheers,
> Nick
> 
> 
> 
> 
> 
> 
> 
> 
> ________________________________________
> 
> Nicholas Noinaj
> University of Kentucky School of Medicine
> Department of Molecular and Cellular Biochemistry
> Biomedical Biological Sciences Research Building, Rm 236
> 741 S. Limestone
> Lexington, Ky 40536
> Lab:  859-323-8183
> Home:  859-228-0978
> noinaj at uky.edu
> www.noinaj.com
> 

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