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Hi Ethayathulla,
I expect you want to convert your P22121 space group to P21212. To do so
you not only have to change the indices and cell parameters, but also
the space group itself. I haven't figured out a way in SFTOOLS to do all
of that as it gets complicated with strange transformations,
non-orthogonal unit cells and non-standard space group settings. For you
case I would guess that you need to do reindex with matrix
0 0 1 (new H will be the old L)
0 1 0 (no change)
-1 0 0 (new L will be minus the old H)
Next you will have to use the SET CELL command to swap the cell
dimensions for the A and C axes. Then you have to use SET SPACEGROUP to
set it to P21212.
Finally you have to pray that I didn't forget anything because few
people find thinking in 3D about these kind of things trivial and it is
easy to mistakes.
Alternative solutions:
- reintegrate picking the desire unit cell setting (or apply the matrix
in MOSFLM)
- keep the current setting and set the space group to P22121.
You can't do the latter in SFTOOLS as it restricts you to the standard
space group settings (and only a few common alternatives), but CCP4 has
always been very flexible in this respect. However, unless you do all
your work in CCP4 it seems desirable to me to stick to a standard setting.
Good luck, Bart
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
###################################################
A.S.Ethayathulla,Ph.D.
Department of Biophysics
All India Institute of Medical Sciences
Ansari Nagar
New Delhi-110029
India.
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