On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR

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On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR

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09-22-2016, 06:26 AM

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On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR

On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$ 3 J -coupling values obtained from NMR experiments

Abstract

Deriving molecular structure from $^3J$ -couplings obtained from NMR experiments is a challenge due to (1) the uncertainty in the Karplus relation $^3J(\theta )$ connecting a $^3J$ -coupling value to a torsional angle $\theta $ , (2) the need to account for the averaging inherent to the measurement of $^3J$ -couplings, and (3) the sampling road blocks that may emerge due to the multiple-valuedness of the inverse function $\theta (^3J)$ of the function $^3J(\theta )$ . Ways to properly handle these issues in structure refinement of biomolecules are discussed and illustrated using the protein hen egg white lysozyme as example.

Source: Journal of Biomolecular NMR

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