caa a22 4500 44532497X CHVBK 20180317142717.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1007/s10858-010-9458-0 doi (NATIONALLICENCE)springer-10.1007/s10858-010-9458-0 A novel strategy for NMR resonance assignment and protein structure determination [Elektronische Daten] [Alexander Lemak, Aleksandras Gutmanas, Seth Chitayat, Murthy Karra, Christophe Farès, Maria Sunnerhagen, Cheryl Arrowsmith] The quality of protein structures determined by nuclear magnetic resonance (NMR) spectroscopy is contingent on the number and quality of experimentally-derived resonance assignments, distance and angular restraints. Two key features of protein NMR data have posed challenges for the routine and automated structure determination of small to medium sized proteins; (1) spectral resolution - especially of crowded nuclear Overhauser effect spectroscopy (NOESY) spectra, and (2) the reliance on a continuous network of weak scalar couplings as part of most common assignment protocols. In order to facilitate NMR structure determination, we developed a semi-automated strategy that utilizes non-uniform sampling (NUS) and multidimensional decomposition (MDD) for optimal data collection and processing of selected, high resolution multidimensional NMR experiments, combined it with an ABACUS protocol for sequential and side chain resonance assignments, and streamlined this procedure to execute structure and refinement calculations in CYANA and CNS, respectively. Two graphical user interfaces (GUIs) were developed to facilitate efficient analysis and compilation of the data and to guide automated structure determination. This integrated method was implemented and refined on over 30 high quality structures of proteins ranging from 5.5 to 16.5kDa in size. Springer Science+Business Media B.V., 2010 NMR data collection and processing nationallicence Chemical shift assignment nationallicence Protein structure determination and refinement nationallicence Structure validation nationallicence Lemak Alexander Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut Gutmanas Aleksandras Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut Chitayat Seth Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut Karra Murthy Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut Farès Christophe Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut Sunnerhagen Maria Division of Molecular Biotechnology, Department of Physics, Chemistry and Biology, Linköping University, 58183, Linköping, Sweden aut Arrowsmith Cheryl Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut Journal of Biomolecular NMR Springer Netherlands 49/1(2011-01-01), 27-38 0925-2738 49:1<27 2011 49 10858 https://doi.org/10.1007/s10858-010-9458-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10858-010-9458-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lemak Alexander Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut NATIONALLICENCE 700 1- Gutmanas Aleksandras Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut NATIONALLICENCE 700 1- Chitayat Seth Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut NATIONALLICENCE 700 1- Karra Murthy Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut NATIONALLICENCE 700 1- Farès Christophe Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut NATIONALLICENCE 700 1- Sunnerhagen Maria Division of Molecular Biotechnology, Department of Physics, Chemistry and Biology, Linköping University, 58183, Linköping, Sweden aut NATIONALLICENCE 700 1- Arrowsmith Cheryl Ontario Cancer Institute and The Campbell Family Cancer Research Institute, Department of Medical Biophysics, University of Toronto, 101 College Street, M5G 1L7, Toronto, ON, Canada aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Springer Netherlands 49/1(2011-01-01), 27-38 0925-2738 49:1<27 2011 49 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer