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dc.contributor.author
Pritišanac, Iva
dc.contributor.author
Würz, Julia M.
dc.contributor.author
Alderson, T. Reid
dc.contributor.author
Güntert, Peter
dc.date.accessioned
2019-11-08T09:55:45Z
dc.date.available
2019-11-08T03:46:41Z
dc.date.available
2019-11-08T09:55:45Z
dc.date.issued
2019-10-29
dc.identifier.other
10.1038/s41467-019-12837-8
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/376129
dc.identifier.doi
10.3929/ethz-b-000376129
dc.description.abstract
Isotopically labeled methyl groups provide NMR probes in large, otherwise deuterated proteins. However, the resonance assignment constitutes a bottleneck for broader applicability of methyl-based NMR. Here, we present the automated MethylFLYA method for the assignment of methyl groups that is based on methyl-methyl nuclear Overhauser effect spectroscopy (NOESY) peak lists. MethylFLYA is applied to five proteins (28–358 kDa) comprising a total of 708 isotope-labeled methyl groups, of which 612 contribute NOESY cross peaks. MethylFLYA confidently assigns 488 methyl groups, i.e. 80% of those with NOESY data. Of these, 459 agree with the reference, 6 were different, and 23 were without reference assignment. MethylFLYA assigns significantly more methyl groups than alternative algorithms, has an average error rate of 1%, modest runtimes of 0.4–1.2 h, and can handle arbitrary isotope labeling patterns and data from other types of NMR spectra.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Nature Publishing Group
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.title
Automatic structure-based NMR methyl resonance assignment in large proteins
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 4.0 International
ethz.journal.title
Nature Communications
ethz.journal.volume
10
en_US
ethz.journal.issue
1
en_US
ethz.pages.start
4922
en_US
ethz.size
12 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
London
en_US
ethz.date.deposited
2019-11-08T03:46:47Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.exportRequired
true
ethz.COinS
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