Thx Clemens, - my indexing gives the same setting, correct is -a -b c
BR
-----Original Message-----
From: Clemens Vonrhein [mailto:[log in to unmask]]
Sent: Wednesday, June 08, 2011 9:06 AM
To: Bernhard Rupp (Hofkristallrat a.D.)
Subject: Re: [ccp4bb] Change cell parameter
Hi Bernhard,
On Wed, Jun 08, 2011 at 08:59:11AM -0700, Bernhard Rupp (Hofkristallrat
a.D.) wrote:
> 2) this could well be the same cell differently set up (89.6 = 90.4)
> abc -> c -b a
Isn't that actually the same? I think if you want to change the 89.6 to 90.4
beta angle you should do
abc -> -a -b c
(ie. 2-fold along c). Or in reciprocal space (reindex program):
-h,-k,l
Or am I missing something?
Cheers
Clemens
>
> BR
>
> -----Original Message-----
> From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
> Vellieux Frederic
> Sent: Wednesday, June 08, 2011 8:11 AM
> To: [log in to unmask]
> Subject: Re: [ccp4bb] Change cell parameter
>
> Zhiyi Wei wrote:
> > Dear all,
> >
> > I have a P2 derivative dataset with beta=89.6. I try to change the
> > beta to 90.4 to be consistent with the native dataset. Should I do
> > sth with the HKL, like applying a matrix? Thanks a million!
> >
> > Best,
> > Zhiyi
> >
> >
> >
> Hi,
>
> Personally I would use sftools (no ccp4i GUI), to be run in a terminal
> sftools read mymtz.mtz set cell
>
> [then you specify the new cell]
>
> write mynewmtz.mtz
> stop
>
> However, before changing cell parameters I would think twice...
> Further, each data set in an mtz file can have its own cell dimensions.
> Differences in unit cell parameters of less that 1% (I think this is
> the
> consensus) are still isomorphous, over this you have non-isomorphism.
> There is a paper on this (Crick ?).
>
> Fred.
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