[ccp4bb]: Data processing

[Basak Ajit <a.basak@mail.cryst.bbk.ac.uk>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***


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.
________________________________________________________________________