New CS-Rosetta python interface

Chemical-Shift-Rosetta (CS-Rosetta) is a set of tools that allow efficient use of NMR chemical shifts to perform de novo protein structure determination. Currently supported input data include backbone chemical shifts, supplemented by additional NMR-derived structural restraints (NOEs, RDCs, PREs, etc.). CS-Rosetta produces reliable structural ensembles from chemical shifts obtained using either supervised or, more recently, fully automated assignment strategies. To do this, CS-Rosetta performs a selection of protein backbone fragments from high-resolution structures the PDB, which are used in conjunction with Rosetta's high-resolution energy function to model the structures of proteins up to 35 kDa.

The different CS-Rosetta tools can be accessed by NMR scientists through a simple python interface. This site provides a detailed set of instructions, tutorials and comments on the use of the methods.

Computational Requirements

Typical RASREC and AutoNOE structure calculations require a computer cluster consisting of 200-2000 processors (or cores). However, they can be run on any Unix-based cluster with 16 or more parallel processors.

Download and Installation

1. Get the academic license for Rosetta at https://els.comotion.uw.edu/express_license_technologies/rosetta
2. Immediately, you will get the download link from Rosetta Commons by email.

3 Steps to a CS-Rosetta structure

Running CS-Rosetta is made simple by using the provided automatic setup tools from the CS-Rosetta Toolbox. Standard settings are provided and give good results in a broad range of cases.

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