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Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00101162" target="_blank" >RIV/00216224:14740/18:00101162 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1038/s41467-017-02592-z" target="_blank" >http://dx.doi.org/10.1038/s41467-017-02592-z</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1038/s41467-017-02592-z" target="_blank" >10.1038/s41467-017-02592-z</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra

  • 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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10402 - Inorganic and nuclear chemistry

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

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

Others

  • Publication year

    2018

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Nature Communications

  • ISSN

    2041-1723

  • e-ISSN

  • Volume of the periodical

    9

  • Issue of the periodical within the volume

    JAN

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    13

  • Pages from-to

    384

  • UT code for WoS article

    000423430900004

  • EID of the result in the Scopus database

    2-s2.0-85041106247