Calculate arbitrary recentering operation from rotation matrix?

Hi @rwaldo, just to add to this for future reference - there is another (maybe easier?) way to do this:

  1. Make maps of the relevant asymmetric units in Chimera (using molmap, resampled on the grid of the reference map).
  2. Use Align 3D Maps to match each ASU map to the reference ASU, providing a particle input to make sure shifts are applied to each different particle set.
  3. Reset UIDs of each particle set as discussed above. That’s it!

Of course this hinges on the alignment step working, but molmaps are pretty clean volumes, and in my tests it worked well. It does seem to be important to apply a lowpass filter in Align 3D though, even if the molmaps are low resolution - Align 3D doesn’t seem to work well on molmaps directly for some reason.

EDIT: Just tried this approach on a test case, through to local refinement, and it worked well, resulting in a substantial improvement in resolution and map quality - resolution improved from 3.5 with point group symmetry to 2.7 including non-point group symmetry (2.7 in this case was the Nyquist limit, so suspect that is an underestimate).

Cheers
Oli