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Refinement using low-resolution electron density

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Refinement using low-resolution electron density

Dear PyRosetta (and Rosetta) developers and Users
I was wondering if there was a way within Pyrosetta to refine a PDB structure using a low resolution X-Ray or cryoEM map. Did you develop something like this within your framework? I have seen that this is possible within Rosetta, but the whole point of using PyRosetta (for me) is to have an easy to use system that can interface with other Python utilities.
If you do not have this option yet, could you envisage adding a small energy term based on the contour values from low-resolution electron density? Is this easy to implement? This will be a great help for our work, and I think that it will also increase the usability of PyRosetta, because then users might interface it with SciPy and NumPy.

Does anyone have any suggestions on how to implement this in the short term, for a usable program? I was quite happy to see that development for your nice program is continuing. I have successfully used PyRosetta in the past and I think that it's a great way to use the Rosetta energy function, in an easy way!

Thanks a lot!

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Sun, 2011-09-11 05:06

There was some off-forum discussion among the developers about this; the short version is that it's not yet possible in PyRosetta, you'll have to use the C++ rosetta.

Wed, 2011-10-12 08:14