Can I read On Macromolecular Refinement at Subatomic Resolution with Interatomic Scatterers on EtoBox?

On Macromolecular Refinement at Subatomic Resolution with Interatomic Scatterers by Pavel V. Afonine; Ralf W. Grosse-Kunstleve; Paul D. Adams; Vladimir Y. Lunin; Alexandre Urzhumtsev is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is On Macromolecular Refinement at Subatomic Resolution with Interatomic Scatterers about?

A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than approximately 1.0 A) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 A, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.

Who reads On Macromolecular Refinement at Subatomic Resolution with Interatomic Scatterers?

Author

Pavel V. Afonine; Ralf W. Grosse-Kunstleve; Paul D. Adams; Vladimir Y. Lunin; Alexandre Urzhumtsev

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0907-4449)

Published

2007

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)