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I was running DM with 3-fold NCS averaging on a set of MR solutions by PHASER. I have generated the NCS rotation matrix and translation to bring molA to molB or molA to molC using either LSQMAN or LSKAB(through CCP4i GUI 1.3.20 and ccp4-5.0.2). The NCS averaging worked (final correlations are > 0.7 for NCS related molecules) only if I used Euler angles to define the rotation/translation. When I used the rotation matrix, either ROTA MATRIX or OMAT, the best correlations were ~0.18 or ~0.4, respectively. I had the same problems no matter running DM through CCP4i or with the script. It seems DM has problems in interpreting the rotation matrix.
A related issue is the rotation matrix convention. I recall the matrices given by LSQMAN and LSKAB were used to be transposed to each other. But this time I found they were identical for the same NCS transformation. Has one of these two programs changed its convention lately?
Thanks for any help. ------------------------------------------------- Huiying Li, Ph. D Department of Molecular Biology and Biochemistry Natural Sciences I, Rm 2443 University of California at Irvine Irvine, CA 92697, USA Tel: 949-824-4322(or -1953); Fax: 949-824-3280 email: [EMAIL PROTECTED] --------------------------------------------------
