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I have a CCP4 script for this:
http://bl831.als.lbl.gov/~jamesh/elves/scripts/reindex.com
If you run the script like this:
reindex.com yourdata.mtz P22121
Then you will get a file called "reindexed.mtz" that has the space group
P21212 with the cell permuted so that the shortest edge is "b".
Specifying P21221 will give you P21212 with the shortest edge at "c",
and P21212 will give you the shortest edge at "a", like it is supposed
to be. Like George said, this way you are always working in a
cannonical space group so you will have much less portability issues
between programs.
-James Holton
MAD Scientist
Ethayathulla Abdulsamath wrote:
hi all
Actually I am trying to solve a structure in orthorhombic system.
I tried phaser it suggested me a solution in P22121.
So i tried to interchange cell axis using sftools.
I want to interchange cell axis hkl to lkh.
I tried sftools reindex
where I changed the matrix
0 0 1
0 1 0
1 0 0
But it didn't change cell axis.
Then I tried by taking intensities and using sftools similarly changing
the matrix i generated mtz but still it didn't do.
I tried CAD also to reindex by I can't get it right
so plz give me suggestions to interchange hkl to lkh
Thanking you
Ethayathulla
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A.S.Ethayathulla,Ph.D.
Department of Biophysics
All India Institute of Medical Sciences
Ansari Nagar
New Delhi-110029
India.
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