Hi,
as reindex tells you, if you change h k l to h k -l, you are changing
the hand of your system, which is not allowed.
In P321 group, you only have two possible indexations :
h k l and k h -l (note that h and k are switched).
You have a good explanation on indexation problem on the CCP4 web site :
http://www.ccp4.ac.uk/dist/ccp4i/help/modules/appendices/reindexing.html
hope this helps
laurent
Le 29/05/2012 10:48, Qixu Cai a écrit :
Dear all,
I have a dataset at P321 space group. And I want to reindex from (h,k,l)
to (k,h,l) or (h,k,-l), because I want to merge this dataset to the
native dataset.
At first, I used the "reindex" program in CCP4i, and got an error:
(either for (k,h,l) or (h,k,-l))
================================================
Data line--- reindex HKL h, k, -l
Data line--- end
$TEXT:Warning: $$ comment $$
WARNING: !!!! Reindexing matrix INVERTS hand !!!!
$$
REINDEX: !!!! You are NOT allowed to do this - Changing all signs in
reindexing matrix
Times: User: 0.0s System: 0.0s Elapsed: 0:00
=================================================
Could you please tell me the reason?
At last, I converted the mtz file to CNS format, and write a script to
exchange the h and k, and converted to mtz file.
When I tried to use "cad" to merge this dataset to the native dataset,
if I chose "Automatically check and enforce consistent indexing between
different files",
the index would be changed back to the original index. Why?
Thank you very much for your attention.
Best wishes,
Qixu Cai
--
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Laurent Maveyraud laurent.maveyraud AT ipbs DOT fr
Université Paul Sabatier / CNRS / I.P.B.S. UMR 5089
PICT -- Plateforme Intégrée de Criblage de Toulouse
Département Biologie Structurale et Biophysique
BP 64182 - 205 rte de Narbonne - 31077 TOULOUSE FRANCE
Tél: +33 (0)561 175 435 Fax : +33 (0)561 175 994
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