title: Automated solid-state NMR resonance assignment of protein microcrystals and amyloids.
abstract: Solid-state NMR is an emerging structure determination technique for crystalline and non-crystalline protein assemblies, e.g., amyloids. Resonance assignment constitutes the first and often very time-consuming step to a structure. We present ssFLYA, a generally applicable algorithm for automatic assignment of protein solid-state NMR spectra. Application to microcrystals of ubiquitin and the Ure2 prion C-terminal domain, as well as amyloids of HET-s(218-289) and α-synuclein yielded 88-97 % correctness for the backbone and side-chain assignments that are classified as self-consistent by the algorithm, and 77-90 % correctness if also assignments classified as tentative by the algorithm are included.
authors.affiliation: Center for Biomolecular Magnetic Resonance, Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, Frankfurt am Main, Germany.
authors.forename: Elena
authors.initials: E
authors.lastname: Schmidt
authors.forename: Julia
authors.initials: J
authors.lastname: Gath
authors.forename: Birgit
authors.initials: B
authors.lastname: Habenstein
authors.forename: Francesco
authors.initials: F
authors.lastname: Ravotti
authors.forename: Kathrin
authors.initials: K
authors.lastname: Székely
authors.forename: Matthias
authors.initials: M
authors.lastname: Huber
authors.forename: Lena
authors.initials: L
authors.lastname: Buchner
authors.forename: Anja
authors.initials: A
authors.lastname: Böckmann
authors.forename: Beat H
authors.initials: BH
authors.lastname: Meier
authors.forename: Peter
authors.initials: P
authors.lastname: Güntert
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D000682:Amyloid / Q000737:chemistry*; D008969:Molecular Sequence Data; D019906:Nuclear Magnetic Resonance, Biomolecular; D011506:Proteins / Q000737:chemistry*; D025801:Ubiquitin / Q000737:chemistry; D051844:alpha-Synuclein / Q000737:chemistry
chemical_list: D000682:Amyloid; D011506:Proteins; D025801:Ubiquitin; D051844:alpha-Synuclein