Unsupervised Structure Solving

Curious: has anybody successfully solved a high resolution structure without supervision yet? New tools seem to finally fully enable this in theory (workflows + blueprints, auto2D auto3D regroup/select). Is the race on? Any other major hurdles to make this a reality?

Let us never speak of this. My livelihood depends on it. :grimacing:

Cheers,
Yang

5 Likes

For cryo I am not certain.

For crystallography however, I know of plans being set in motion to do this at some APS beamlines after it fully opens. From my understanding there has been a demonstrated ability for the fully automated centering, collecting, processing and MR of samples. I imagine final refinements and manual rebuilding will need to be done by the end user.

I don’t know if large pharmas do not already have something like this set up.

CS Live does almost that. And in crystallography this is doable up to the point where you need to do some cooting, and still if you have very good resolution there won’t be much to do. But to be honest, even when I get something done automatically like that - nice to check the potential of the data - , I always redo it myself, and I usually do better. Structural Biology is more and more into flexibility analysis, and relating flexibility to biological function. This is not just about getting one map, brains are still necessary.

1 Like