4D-CHAINS

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F21%3A00133155" target="_blank" >RIV/00216224:14740/21:00133155 - isvavai.cz</a>
Result on the web
<a href="https://github.com/tevang/4D-CHAINS" target="_blank" >https://github.com/tevang/4D-CHAINS</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
4D-CHAINS
Original language description
Automated methods for NMR structure determination of proteins are continuously becoming more robust. However, current methods addressing larger, more complex targets rely on analyzing 6–10 complementary spectra, suggesting the need for alternative approaches. Here, we describe 4D-CHAINS/autoNOE-Rosetta, a complete pipeline for NOE-driven structure determination of medium- to larger-sized proteins. The 4D-CHAINS algorithm analyzes two 4D spectra recorded using a single, fully protonated protein sample in an iterative ansatz where common NOEs between different spin systems supplement conventional through-bond connectivities to establish assignments of sidechain and backbone resonances at high levels of completeness and with a minimum error rate. The 4D-CHAINS assignments are then used to guide automated assignment of long-range NOEs and structure refinement in autoNOE-Rosetta. Our results on four targets ranging in size from 15.5 to 27.3 kDa illustrate that the structures of proteins can be determined accurately and in an unsupervised manner in a matter of days.
Czech name
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Czech description
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Internal product ID
4D-CHAINS v1.2.
Technical parameters
Software licencovaný firmě AIffinity (www.aiffinity.cz, IČO 11992719), licenční smlouva uzavřená dne 20.10.2021.
Economical parameters
Tato verze SW zatím není ekonomicky využitelná, je potřeba validovat na sadě reálných vzorků.
Owner IČO
00216224
Owner name
Masarykova univerzita

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