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Bringing out the best in X-ray crystallography data
Date:11/5/2013

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The Rosetta program, which was originally developed by Baker and his research group, utilizes a detailed all-atom force field plus a diverse set of search procedures for the creation of its 3D models. PHENIX assembles 3D models atom-by-atom through the extraction of the best data from X-ray measurements. One of the most important components of PHENIX is "phenix.refine," a program for improving these models against the X-ray data using maximum likelihood methods. It was this feature that was combined with Rosetta.

"Our new method integrates the Rosetta and PHENIX programs directly in a flexible framework that allows it to be adapted to a wide variety of different scenarios," says Echols. "The main advantage of our method is that it can aggressively optimize models to fit the data and also present realistic geometry. In general, it has been difficult to come up with methods that handle both of these demands. As a result, crystallographers have either spent a lot of time fixing errors, or the published structures end up being of poor quality."

Echols is one of two lead authors, along with DiMaio, of a paper in Nature Methods describing this work. The paper is titled "Improved low-resolution crystallographic refinement with Phenix and Rosetta." In addition to Adams and Baker, other co-authors are Jeffrey Headd and Thomas Terwilliger. Adams and Baker are the corresponding authors.


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Contact: Lynn Yarris
lcyarris@lbl.gov
510-486-5375
DOE/Lawrence Berkeley National Laboratory
Source:Eurekalert  

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