title: NMR-based automated protein structure determination.
abstract: NMR spectra analysis for protein structure determination can now in many cases be performed by automated computational methods. This overview of the computational methods for NMR protein structure analysis presents recent automated methods for signal identification in multidimensional NMR spectra, sequence-specific resonance assignment, collection of conformational restraints, and structure calculation, as implemented in the CYANA software package. These algorithms are sufficiently reliable and integrated into one software package to enable the fully automated structure determination of proteins starting from NMR spectra without manual interventions or corrections at intermediate steps, with an accuracy of 1-2 Å backbone RMSD in comparison with manually solved reference structures.
authors.affiliation: Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany.
authors.forename: Julia M
authors.initials: JM
authors.lastname: Würz
authors.affiliation: Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany; Frankfurt Institute for Advanced Studies, Goethe University Frankfurt am Main, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Germany.
authors.forename: Sina
authors.initials: S
authors.lastname: Kazemi
authors.affiliation: Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany.
authors.forename: Elena
authors.initials: E
authors.lastname: Schmidt
authors.affiliation: Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany.
authors.forename: Anurag
authors.initials: A
authors.lastname: Bagaria
authors.affiliation: Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany; Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland; Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University, Tokyo 192-0373, Japan. Electronic address: guentert@em.uni-frankfurt.de.
authors.forename: Peter
authors.initials: P
authors.lastname: Güntert
mesh_terms: D000465:Algorithms; D001331:Automation; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011506:Proteins / Q000737:chemistry*; D013223:Statistics as Topic / Q000379:methods*
chemical_list: D011506:Proteins
keywords: CYANA; FLYA; NOE assignment; Peak picking; Resonance assignment; Structure calculation