[sharp-discuss] autosharp with unmerged scalepack file

[Clemens Vonrhein]

Dear Jinsong & Jan,

On Wed, Jan 18, 2006 at 09:52:46PM -0800, Jan Abendroth wrote:
> 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.

Yes, expert mode is the way to go.

> 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...

I'm very surprised by that - maybe your input MTZ file has a
FreeR_flag column that goes to 1.5 A? I always get the resolution of
my input data back ...

>    * 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,

Again - surprises me - I always get the expected behaviour ... but
maybe this is because I use MTZ files most of the time?

Cheers

Clemens

> 
> 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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> >sharp-discuss at globalphasing.com
> >http://www.globalphasing.com/mailman/listinfo/sharp-discuss
> > 
> >
> 
> 
> -- 
> 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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> 

-- 

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* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
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