[sharp-discuss] autosharp with unmerged scalepack file

[Jinsong Liu]

Thanks  Jan,

Switching from standard mode to expert put the space group option back and
the problem was solved. The ccp4i problem may be a bug.

To use unmerged data was inspired by a talk Gerard gave. My data has severe
radiation damage, and he said using unmerged data and some time-dependent
compensation model, the anomalous signal will be enhanced somehow. Anyone
has some more real life example on this issue?

Jinsong


On 1/19/06, Jan Abendroth <JanAbend at u.washington.edu> wrote:
>
> 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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> >
> >
>
>
> --
> 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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