Re: [ccp4bb] mosflm orientation matrix and symmetry

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: hanging drop tape for crystallisation
From: Brett Collins b {- dot -} collins {- at -} IMB {- dot -} UQ {- dot -} EDU {- dot -} AU
Date: 2007-09-25

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From: "Ellis, MJ (Mark)" m {- dot -} j {- dot -} ellis {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-09-25

Subject: Re: mosflm orientation matrix and symmetry
From: "Winter, G (Graeme)" g {- dot -} winter {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-09-25

Hi Bryan,

So, there are two answers to this question. If you are changing the
spacegroup within the same lattice type (e.g. tP) then it is fine (this
is probably what you mean by crystal system) - though you can do this by
just running reindex "symm whatever" afterwards. If you want to change
from one lattice to another (e.g. from oI to mC) then some recalulations
will be necessary - the way I do this is as follows:

Run "othercell" a program from the pointless collection with the
original unit cell and symmetry, work through the output to find the
reindex operator for the target unit cell and symmetry, convert this to
a matrix and multiply the A and U matrices in the mosflm matrix file by
this amount. Remarkably, this works fine, and I do it all the time.

Hope this helps.

Cheers,

Graeme

-----Original Message-----
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
Bryan W. Lepore
Sent: 24 September 2007 19:22
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] mosflm orientation matrix and symmetry

does the mosflm orientation matrix specify the crystal system and only
the crystal system?

i.e, given an orientation matrix from autoindexing, it would be correct
to simply use keyword 'SYMMETRY SPACEGROUP' in mosflm to refine then
integrate in any of the spacegroups within a given crystal system from
autoindexing?

-bryan

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: hanging drop tape for crystallisation
From: Brett Collins b {- dot -} collins {- at -} IMB {- dot -} UQ {- dot -} EDU {- dot -} AU
Date: 2007-09-25

Next message:
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From: "Ellis, MJ (Mark)" m {- dot -} j {- dot -} ellis {- at -} DL {- dot -} AC {- dot -} UK
Date: 2007-09-25