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Default High accuracy protein structures from minimal sparse paramagnetic solid-state NMR restraints.

High accuracy protein structures from minimal sparse paramagnetic solid-state NMR restraints.

Related Articles High accuracy protein structures from minimal sparse paramagnetic solid-state NMR restraints.

Angew Chem Int Ed Engl. 2019 Mar 26;:

Authors: Perez A, Gaalswyk K, Jaroniec CP, MacCallum JL

Abstract
There is a pressing need for new computational tools to integrate data from diverse experimental approaches in structural biology. We present a strategy that combines sparse paramagnetic solid-state NMR restraints with physics-based atomistic simulations. Our approach explicitly accounts for uncertainty in the interpretation of experimental data through the use of a semi-quantitative mapping between the data and the restraint energy that is calibrated by extensive simulations. We apply our approach to solid-state NMR data for the model protein GB1 labeled with Cu2+-EDTA at six different sites. We are able to determine the structure to 0.9 accuracy within a single day of computation on a GPU cluster. We further show that in some cases, the data from only a single paramagnetic tag are sufficient for accurate folding.


PMID: 30913341 [PubMed - as supplied by publisher]



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