title: The X-ray Structures of Six Octameric RNA Duplexes in the Presence of Different Di- and Trivalent Cations.
abstract: Due to the polyanionic nature of RNA, the principles of charge neutralization and electrostatic condensation require that cations help to overcome the repulsive forces in order for RNA to adopt a three-dimensional structure. A precise structural knowledge of RNA-metal ion interactions is crucial to understand the mechanism of metal ions in the catalytic or regulatory activity of RNA. We solved the crystal structure of an octameric RNA duplex in the presence of the di- and trivalent metal ions Ca(2+), Mn(2+), Co(2+), Cu(2+), Sr(2+), and Tb(3+). The detailed investigation reveals a unique innersphere interaction to uracil and extends the knowledge of the influence of metal ions for conformational changes in RNA structure. Furthermore, we could demonstrate that an accurate localization of the metal ions in the X-ray structures require the consideration of several crystallographic and geometrical parameters as well as the anomalous difference map.
authors.affiliation: Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Z&#252;rich CH-8057, Switzerland. michelle.schaffer@chem.uzh.ch.
authors.forename: Michelle F
authors.initials: MF
authors.lastname: Schaffer
authors.affiliation: Swiss Light Source, Paul Scherrer Institute, Villigen CH-5232, Switzerland. guanya.peng24@gmail.com.
authors.forename: Guanya
authors.initials: G
authors.lastname: Peng
authors.affiliation: Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Z&#252;rich CH-8057, Switzerland. spingler@chem.uzh.ch.
authors.forename: Bernhard
authors.initials: B
authors.lastname: Spingler
authors.affiliation: Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Z&#252;rich CH-8057, Switzerland. joachim@schnabl.ch.
authors.forename: Joachim
authors.initials: J
authors.lastname: Schnabl
authors.affiliation: Swiss Light Source, Paul Scherrer Institute, Villigen CH-5232, Switzerland. meitian.wang@psi.ch.
authors.forename: Meitian
authors.initials: M
authors.lastname: Wang
authors.affiliation: Swiss Light Source, Paul Scherrer Institute, Villigen CH-5232, Switzerland. vincent.olieric@psi.ch.
authors.forename: Vincent
authors.initials: V
authors.lastname: Olieric
authors.affiliation: Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Z&#252;rich CH-8057, Switzerland. roland.sigel@chem.uzh.ch.
authors.forename: Roland K O
authors.initials: RK
authors.lastname: Sigel
mesh_terms: D001665:Binding Sites; D002412:Cations / Q000737:chemistry; D018360:Crystallography, X-Ray; D008670:Metals / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009690:Nucleic Acid Conformation; D012313:RNA / Q000737:chemistry*
chemical_list: D002412:Cations; D008670:Metals; D012313:RNA
keywords: RNA; X-ray crystallography; bioinorganic chemistry; di- and trivalent cations