Monday, 11 May 2009

Pseudocentring trap #1

So one example which has been a thorn in my side has been 2PBL, JCSG sample number 45453 - this is really primitive, but indexes as centred because it nearly is (i.e. the lattice points are systematically weak rather than absent as they would be if it were centred) - now nailed this one for -3dii, where I have a lot of information about the diffraction pattern.

Now for -3d.

Then -2d, which will involve me adding my own spot search. Statistics much stronger using the whole data set though! Oh, and since neither Mosflm nor Labelit can index this case correctly, some hacking of orientation matrices.

End of all this though, it'll be another data set defeated by automation. Always good.

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