Re: [ccp4bb]: R32 in hexagonal setting and Refmac5 (CCP4 v. 4.2)

[Harry Powell <harry@mrc-lmb.cam.ac.uk>]

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On Tue, 9 Jul 2002 wgscott@chemistry.ucsc.edu wrote:

> I have some data processed in spacegroup 155 from awhile ago.
>
> I read on the CCP4 "problem pages" the following:
>
> > 2. MOSFLM
> > Date : 16/05/2002
> >
> > Mosflm no longer handles R3 or R32 (hexagonal setting) properly because
> > of the changes in the symop.lib file in CCP4 4.2. (H3 and H32 aren't
> > handled in any release version of Mosflm.)
> >
> > Anyone who has an MTZ file for R3 or R32 created more than a couple of
> > weeks ago will find that the symmetry is broken, and they have to use
> > MTZUTILS or CAD to change the space group as appropriate.
>
> I assume then that this is the source of the problem (?), but it is not
> at all obvious to me what to do about it (i.e., how to change it to a
> primitive setting, or whatever is being suggested here...)

First of all, sorry about this!

The current (6.2.1) version of Mosflm is compatible with the file
$CLIBD/symop.lib distributed with ccp4-4.1; this file changed in version
ccp4-4.2, but unfortunately, I didn't change Mosflm in step! Mosflm v6.2.1
(and all previous versions) does not recognize the "H for hexagonal
settings". This will change in the next bug-fix release, due out RSN.

Of course, when you start to use the spiffy new Mosflm version 6.2.2, you
_must_ also start using the new symop.lib (i.e. ccp4-4.2 or newer) if you
have a rhombohedral cell.

The easiest way to change the space group is from the command line;

	mtzutils hklin aargh.mtz hklout phew.mtz << eof
	symm h3
	end
	eof

I hope this helps!

Harry
-- 
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills
Road, Cambridge, CB2 2QH