title: Improving NMR Structures of RNA.
abstract: Here, we show that modern solution nuclear magnetic resonance (NMR) structures of RNA exhibit more steric clashes and conformational ambiguities than their crystallographic X-ray counterparts. To tackle these issues, we developed RNA-ff1, a new force field for structure calculation with Xplor-NIH. Using seven published NMR datasets, RNA-ff1 improves covalent geometry and MolProbity validation criteria for clashes and backbone conformation in most cases, relative to both the previous Xplor-NIH force field and the original structures associated with the experimental data. In addition, with smaller base-pair step rises in helical stems, RNA-ff1 structures enjoy more favorable base stacking. Finally, structural accuracy improves in the majority of cases, as supported by complete residual dipolar coupling cross-validation. Thus, the reported advances show great promise in bridging the quality gap that separates NMR and X-ray structures of RNA.
authors.affiliation: Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Bethesda, MD 20892-5624, USA.
authors.forename: Guillermo A
authors.initials: GA
authors.lastname: Bermejo
authors.affiliation: Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892-0520, USA.
authors.forename: G Marius
authors.initials: GM
authors.lastname: Clore
authors.affiliation: Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Bethesda, MD 20892-5624, USA. Electronic address: charles.schwieters@nih.gov.
authors.forename: Charles D
authors.initials: CD
authors.lastname: Schwieters
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods / Q000592:standards; D012313:RNA / Q000737:chemistry*; D059370:RNA Folding
chemical_list: D012313:RNA