scalepack2mtz for trigonal crystal

From: Masaki UNNO
Date: 28 October 2011 09:50

Dear colleagues

 

We obtained the trigonal crystals (s.g. R3 or R32).  We processed X-ray intensity data using HKL2000, which chose the hexagonal axes (a=b; alpha=beta=90, gamma=120). Then we tried converting the data to mtz using scalepack2mtz, but received an error message.

 

LW: severe warning – specified symmetry not consistent with cell dimensions!

SCALEPACK2MTZ: Error in space group or cell dimensions.

 

So we could not convert the data.

My questions are

Does scalepack2mtz accept only "rhombohedral axes" for the trigonal crystal system? Why is it(if yes)? Do we have to reindex the intensity data?

 

Best regards

 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Masaki UNNO, Ph.D.

 

Frotier Research Center for Applied Atomic Sciences,

Ibaraki University

 

 

 

 

 

 

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From: Eleanor Dodson

No need to reindex - just change the space group name at the top of the sca file to H3

The program should do that itself but apparently it doesnt!

Eleanor

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From: Masaki UNNO


Thank you very much everyone who advised me.
I could successfully make a mtz file by specifying the space group as H3 (or
H32).

Thank you.

Masaki UNNO