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dc.contributor.author
Pritišanac, Iva
dc.contributor.author
Würz, Julia M.
dc.contributor.author
Güntert, Peter
dc.date.accessioned
2018-07-27T15:53:43Z
dc.date.available
2018-07-27T06:48:09Z
dc.date.available
2018-07-27T15:53:43Z
dc.date.issued
2018
dc.identifier.issn
1742-6588
dc.identifier.issn
1742-6596
dc.identifier.other
10.1088/1742-6596/1036/1/012008
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/278685
dc.identifier.doi
10.3929/ethz-b-000278685
dc.description.abstract
High-resolution solution-state NMR spectroscopy studies of large proteins typically require uniform deuteration of the system and selective protonation and isotope labelling of methyl groups. Under such circumstances, the assignment of methyl resonances presents a considerable experimental challenge and automation of the process using computational algorithms has been actively sought. Through-space connectivities between the labelled methyl groups can be established through nuclear Overhauser enhancement spectroscopy (NOESY). If a high-resolution structure of the system is available, the sparse connectivity restraints derived from this information enable structure-based methyl resonance assignment. Here, we outline a protocol for full automation of the methyl resonance assignment process using the CYANA software package. We tested the protocol on three-dimensional (3D) 13C/13C-separated NOESY spectra of a dimer of regulatory chains of aspartate transcarbamoylase (ATCase-r2). We used CYPICK to detect NOE signals, followed by automatic resonance assignment with FLYA. On this dataset, FLYA generated highly similar results using either automatically or manually generated peak lists, confidently assigning ~60% of the methyl groups with high accuracy (95 ± 2% correctness). We compared this performance to two alternative automatic methyl assignment protocols, MAP-XSII and FLAMEnGO2.0, both of which, similarly to FLYA, support unassigned NOESY peak lists as input.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/3.0/
dc.title
Fully automated assignment of methyl resonances of a 36 kDa protein dimer from sparse NOESY data
en_US
dc.type
Conference Paper
dc.rights.license
Creative Commons Attribution 3.0 Unported
ethz.journal.title
Journal of Physics. Conference Series
ethz.journal.volume
1036
en_US
ethz.journal.issue
1
en_US
ethz.journal.abbreviated
J. Phys.: Conf. Ser.
ethz.pages.start
012008
en_US
ethz.size
12 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.event
International Meeting on “High-Dimensional Data-Driven Science” (HD3-2017)
en_US
ethz.event.location
Kyoto, Japan
en_US
ethz.event.date
September 10-13, 2017
en_US
ethz.identifier.scopus
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03782 - Riek, Roland / Riek, Roland
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03782 - Riek, Roland / Riek, Roland
ethz.date.deposited
2018-07-27T06:48:26Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2018-07-27T15:53:47Z
ethz.rosetta.lastUpdated
2019-02-03T05:02:36Z
ethz.rosetta.exportRequired
true
ethz.rosetta.versionExported
true
ethz.COinS
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