TRIPSIANES, Konstantinos. 4D-CHAINS/autoNOE-Rosetta, an automatedpipeline for rapid NMR structure determination. In EUROISMAR 2019. 2019.
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Basic information
Original name 4D-CHAINS/autoNOE-Rosetta, an automatedpipeline for rapid NMR structure determination
Authors TRIPSIANES, Konstantinos (300 Greece, guarantor, belonging to the institution).
Edition EUROISMAR 2019, 2019.
Other information
Original language English
Type of outcome Conference abstract
Field of Study 10403 Physical chemistry
Country of publisher Germany
Confidentiality degree is not subject to a state or trade secret
WWW URL
RIV identification code RIV/00216224:14740/19:00113366
Organization unit Central European Institute of Technology
Keywords in English 4D-CHAINS/autoNOE-Rosetta; rapid NMR structure determination
Tags rivok
Tags International impact
Changed by Changed by: Mgr. Pavla Foltynová, Ph.D., učo 106624. Changed: 26/3/2020 21:34.
Abstract
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.
Links
LQ1601, research and development projectName: CEITEC 2020 (Acronym: CEITEC2020)
Investor: Ministry of Education, Youth and Sports of the CR
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