When solving
structures that are the same crystal form as a parent, what's the best way of
getting or moving the solution to the same position as the parent? This is for
cases where a typical rigid body refinement isn't sufficient to pull out the
solution.
It is not very convenient to look at the parent and the
solution and then fix the solution using pdbset symgen, at least for dozens or
hundreds of structures.
I've tried using
beast to do the MR in a small box around the parent solution, and it works, but
takes a long time even for a 'small' search area (e.g. 10 degrees and 2
Angstroms).
Its possible that
doing the rigid body refinement w/ lower res data could pull in solutions that
are further off, but I doubt it would be very robust..
It also seems
possible to use contact or a similar program to find which symmetry molecule of
the solution 'clashes' with the parent solution. I'm toying with this, but
haven't gotten it to work yet.
Short of custom
modification of the MR program, is there something available that I'm
missing?
Shane
Atwell
