Re: [ccp4bb]: Data processing

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Basak Ajit wrote:
> 
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> 
> I have processed a data set in P222 - after scaling, with SCALA and
> checking the systametic absences, the actual space group looks P22121.
> 
> I tried to scale the data in P21212 and in the process of doing this -
> 
>         first obviously reindex the data from hkl to lkh
>         then sort the data file again with sortmtz
> 
> but could not run SCALA (though it is reading all the 214 batches
> successfully) - I am getting an error message like -
> 
>         **** Missing orientation data for batch    1001
> 
>         Scala:  **** Failed in SETSCL ****
> 
>         Scala:  **** Failed in SETSCL ****
> 
> Interestingly - when I have used the MTZ output file before reindexing -
> SCALA run without any problem and I could reindex the SCLA output file
> witout any problem.
> 
> I would be glad if somebody could tell me any good reason for that.
> 
> Here I would like to mention that - one postgraduate student in our
> department also had exactly the same problem.
> 
> Thank you all in advance for the help.
> 
> Ajit
> 
> 
> _______________________________________________________________________
> 
> Ajit K Basak                            Department of Crystallography,
> E_mail:ubcg3ae@mail.cryst.bbk.ac.uk     Birkbeck College,
> Tel. No: +44 171 631 6823               Malet Street,
> Fax    : +44 171 631 6803               London WC1E 7HX, U. K.
> ________________________________________________________________________


 First - there is no need to reprocess your data - just run through to
the end of truncate, then reindex and use CAD to resort it and change
the spacegroup..
In fact I think all data is best processed as P222, etc - that way you
dont lose the systematic absences.

 Eleanor

But I have no idea why SCALA doesnt work!
E