4D-CHAINS/autoNOE-Rosetta, an automatedpipeline for rapid NMR structure determination

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F19%3A00113366" target="_blank" >RIV/00216224:14740/19:00113366 - isvavai.cz</a>

Výsledek na webu

<a href="https://conference.euroismar2019.org/event/1/contributions/352/contribution.pdf" target="_blank" >https://conference.euroismar2019.org/event/1/contributions/352/contribution.pdf</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

4D-CHAINS/autoNOE-Rosetta, an automatedpipeline for rapid NMR structure determination

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

4D-CHAINS/autoNOE-Rosetta, an automatedpipeline for rapid NMR structure determination

Popis výsledku anglicky

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.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů