[sharp-discuss] autosharp with unmerged scalepack file

Jan Abendroth JanAbend at u.washington.edu
Thu Jan 19 05:52:46 GMT 2006


Jinsong,
as far as I remember, switching from standard to expert mode helped with 
the space group issues and non-merged data. However, I did not see any 
difference between using unmerged and merged data after all.

Two more things that I noticed with the new Sharp version:

    *  the output mtz-files always have HKLs to 1.5AA resolution,
      although the input data barely make it to 3AA...
    * Autosharp does not seem to stick to the resolution limits defined
      by the user in the input file. Instead, it uses the highest
      resolution as in the input mtz-file. In non-auto-Sharp, however,

Are these general observations or are there problems with our installation?

Cheers
Jan

Jinsong Liu wrote:

> Dear All,
>
> Anyone has the Autosharp running with unmerged scalepack file? I took 
> a scalepack file (with "no merge original index" option) and run 
> autosharp. There is only "unit cell" in the autosharp setup, so I put 
> in the cell constant, and the sca file has the space group info in the 
> header. But the autosharp run failed and complained "difference in 
> space group, input=(empty) from file=C2221". I can see nowhere I can 
> manually input the space group information.
>
> So I tried the ccp4i approach and hope I could get around with this 
> problem. But the run also failed, but with difference error message, 
> "ERROR : data file output.sca for wavelength 1 is not a MTZ file". In 
> the ccp4i window I DID choose the "input file is in SCALEPACK 
> (unmerged) format" option.
>
> I'm very confused now. Anyone can give me a clue what went wrong?
>
> Many thanks.
>
> Jinsong
>
>Jinsong Liu, Ph.D.
>Investigator
>Guangzhou Institute of Biomedicine and Health (GIBH)
>Chinese Academy of Sciences
>
>Guangzhou ( Canton ) 510663, China
>Phone: 86-20-32290431 (Office)
>E-mail: liu_jinsong at gibh.org
>Second E-mail: 
>jinsong.liu at gmail.com
>
>  
>
>
>
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>
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>


-- 
Jan Abendroth
Howard Hughes Medical Institute and
University of Washington
1959 NE Pacific Street, K-426
Box 357742
Seattle, WA-98195
phone: +1-206-616-4510
fax:   +1-206-685-7002





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