I have a tough ~3.5 Å (pushing it) MR problem where I have a solution of sorts, but because I'm working with a heterodimer of two closely related subunits (with two such heterodimers in the ASU) I have a 2**2 possibilities for the arrangement of these subunits in the ASU. Each subunit is composed of two more-or-less independent domains. Basically I'm looking for the best possible software to disambiguate this problem. I usually use CNS for these problems, but I think I may have exhausted its capabilities. I've heard that there have been some advances in MR in recent years, but I haven't kept up with all of the software. Does anyone have suggestions for packages to try?
I usually run in parallel Phaser and Balbes (ie Molrep), and check which one gives me the best solution (stats & map). The wonder with Balbes is that it tries automatically a large batch of possibilities, models. Now, as a personal feeling, although I could solve a couple of structures with Phaser for which I had problems using Molrep, I often get solutions that overlap / crash with the neighboring molecule using Phaser. Obviously, this might be due to my low resolution data (it was around 4 A if I recall correctly), but the fact that Balbes did worked properly for the same data...
HTH
Kind regards.
Leo
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Chavas Leonard, Ph.D.
Research Associate
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Faculty of Life Sciences
The University of Manchester
The Michael Smith Building
Oxford Road
Manchester Lancashire
M13 9PT
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Tel: +44(0)161-275-1586