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Rapid measurement of residual dipolar couplings for fast fold elucidation of proteins.

Abstract：

:It has been demonstrated that protein folds can be determined using appropriate computational protocols with NMR chemical shifts as the sole source of experimental restraints. While such approaches are very promising they still suffer from low convergence resulting in long computation times to achieve accurate results. Here we present a suite of time- and sensitivity optimized NMR experiments for rapid measurement of up to six RDCs per residue. Including such an RDC data set, measured in less than 24 h on a single aligned protein sample, greatly improves convergence of the Rosetta-NMR protocol, allowing for overnight fold calculation of small proteins. We demonstrate the performance of our fast fold calculation approach for ubiquitin as a test case, and for two RNA-binding domains of the plant protein HYL1. Structure calculations based on simulated RDC data highlight the importance of an accurate and precise set of several complementary RDCs as additional input restraints for high-quality de novo structure determination.

journal_name

J Biomol NMR

journal_title

Journal of biomolecular NMR

authors

Rasia RM,Lescop E,Palatnik JF,Boisbouvier J,Brutscher B

doi

10.1007/s10858-011-9567-4

subject

Has Abstract

pub_date

2011-11-01 00:00:00

pages

369-78

issue

3

eissn

0925-2738

issn

1573-5001

journal_volume

51

pub_type

杂志文章

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