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[ccp4bb]: Indexing etc, second time



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Doh!
I tried to delete this before I sent it. I was running off to give a lecture on
carbocation re-arrangements and did not have time to put in details

I have two problems which I am trying to solve.

I have a pseudo hex cell 75 180 75.1 90 119.9

I can process the data OK in P21, probably C2 when I have the long axis in the
bad orientation. (requires 0.2 oscillation). Everything that could possibly be
bad about the data is, large mosaic spread etc.

Anyway I had collected two sectors (I used autoindexing) and I was about to ask
what transformations might allow me to merge the two wedges (although cell
dimensions are the same, they are clearly indexed differently). Each merges with
5% on its own. However, they merge together >20%. 

However, I have just started processing some new data when I get the long axis
by use of a cheater to parallel to the rotation axis, the data index much better
in C222(1). (this is going on as I type)
 75.278   129.080   183.908    90.000    90.000    90.000
They also seem to reduce in this spacegroup also. Occams razor says this is the
spacegroup.

I now need to back and look at the data collected with unfortunate orientation.
(The cheater was not to hand for this data set).
Is there a simple way to convert the merged P21 data to C222 (or do I have go
back and try to reprocess, MOSFLM never liked C222, at a push I could get it do
C2 but it always liked P21, when asked to index the 'bad' orientation, perhaps I
can force it?) 
These are MAD data sets so going back and collecting is not an option.

Best
Jim




James H. Naismith                | Research mailto:naismith@st-and.ac.uk
Professor of Chemical Biology    | Teaching mailto:jhn@st-and.ac.uk
BBSRC Career Development Fellow  |
Centre for Biomolecular Sciences | Office: 1334-463792 (24 hr)
The North Haugh                  | Fax   : 1334-467229
The University                   | Lab   : 1334-467245
St. Andrews                      | In UK     add  0 to start of number
Fife Scotland, U.K., KY16 9ST    | www     http://speedy.st-and.ac.uk/


  

-----Original Message-----
From: owner-ccp4bb@dl.ac.uk [mailto:owner-ccp4bb@dl.ac.uk] On Behalf Of Jim
Naismith
Sent: Wednesday, March 12, 2003 10:41 AM
To: ccp4bb@dl.ac.uk
Subject: [ccp4bb]: Indexing etc

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***          CCP4 home page http://www.ccp4.ac.uk         ***

Dear All,
	I am having trouble disentangling some data.

James H. Naismith                | Research mailto:naismith@st-and.ac.uk
Professor of Chemical Biology    | Teaching mailto:jhn@st-and.ac.uk
BBSRC Career Development Fellow  |
Centre for Biomolecular Sciences | Office: 1334-463792 (24 hr)
The North Haugh                  | Fax   : 1334-467229
The University                   | Lab   : 1334-467245
St. Andrews                      | In UK     add  0 to start of number
Fife Scotland, U.K., KY16 9ST    | www     http://speedy.st-and.ac.uk/