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Protein structure determination from pseudocontact shifts using ROSETTA

Schmitz, Christophe; Vernon, Robert; Baker, David; Otting, Gottfried; Huber, Thomas


Paramagnetic metal ions generate pseudocontact shifts (PCSs) in nuclear magnetic resonance spectra that are manifested as easily measurable changes in chemical shifts. Metals can be incorporated into proteins through metal binding tags, and PCS data constitute powerful long-range restraints on the positions of nuclear spins relative to the coordinate system of the magnetic susceptibility anisotropy tensor (Δχ-tensor) of the metal ion. We show that three-dimensional structures of proteins can...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Molecular Biology
DOI: 10.1016/j.jmb.2011.12.056


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