Publication details
4D-CHAINS/autoNOE-Rosetta, an automatedpipeline for rapid NMR structure determination
| Authors | |
|---|---|
| Year of publication | 2019 |
| Type | Conference abstract |
| MU Faculty or unit | |
| Citation | |
| Description | The automation of NMR structure determination remains a significant bottleneck towards increasing the throughput and accessibility of NMR as a structural biology tool to study proteins. The chief barrier currently is that obtaining NMR assignments at sufficient levels of completeness to accurately define the structures by conventional methods requires a significant amount of spectrometer time (several weeks), and effort by a trained expert (up to several months). We have recently addressed both bottlenecks by presenting a complete pipeline that meets the key objectives of NMR structure determination; minimal data collection, least human intervention, and applicability to large proteins [1]. Key to our approach was the development of 4D-CHAINS algorithm that provides highly accurate and near-complete NMR resonance assignments from only two 4D spectra. In combination with autoNOE-Rosetta, 4D-CHAINS provides a robust approach leveraging a highly automated process to obtain reliable structures in a matter of days [2, 3]. Besides illustrating the merits of our pipeline for timely NMR structural studies, novel concepts in automation will be discussed aiming to harness the powerful advantages of the next-generation NMR spectrometers with magnetic strengths of 1.2 GHz. |
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