title: Real space refinement of crystal structures with canonical distributions of electrons.
abstract: Recurring groups of atoms in molecules are surrounded by specific canonical distributions of electrons. Deviations from these distributions reveal unrealistic molecular geometries. Here, we show how canonical electron densities can be combined with classical electron densities derived from X-ray diffraction experiments to drive the real space refinement of crystal structures. The refinement process generally yields superior molecular models with reduced excess electron densities and improved stereochemistry without compromising the agreement between molecular models and experimental data.
authors.affiliation: Division of Molecular Biology, Department of Bioinformatics, University of Salzburg, Hellbrunnerstraße 34, 5020 Salzburg, Austria.
authors.forename: Simon W
authors.initials: SW
authors.lastname: Ginzinger
authors.forename: Markus
authors.initials: M
authors.lastname: Gruber
authors.forename: Hans
authors.initials: H
authors.lastname: Brandstetter
authors.forename: Manfred J
authors.initials: MJ
authors.lastname: Sippl
mesh_terms: D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D011506:Proteins