On macromolecular refinement at subatomic resolution withinteratomic scatterers

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A study of the accurate electron density distribution in molecular crystals at subatomic resolution, better than {approx} 1.0 {angstrom}, requires more detailed models than those based on independent spherical atoms. A tool conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 {angstrom}, the number of experimental data is insufficient for the 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 datasets gave results comparable in quality with ... continued below

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Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.; Lunin, Vladimir Y. & Urzhumtsev, Alexandre November 9, 2007.

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A study of the accurate electron density distribution in molecular crystals at subatomic resolution, better than {approx} 1.0 {angstrom}, requires more detailed models than those based on independent spherical atoms. A tool conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 {angstrom}, the number of experimental data is insufficient for the 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 datasets gave results comparable in quality with results of multipolar refinement and superior of those for conventional models. Applications to several datasets of both small- and macro-molecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.

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  • Journal Name: Acta Crystallographica Section D; Journal Volume: 63; Related Information: Journal Publication Date: 2007

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  • Report No.: LBNL--63585
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 925597
  • Archival Resource Key: ark:/67531/metadc899384

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  • November 9, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 30, 2016, 2:12 p.m.

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Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.; Lunin, Vladimir Y. & Urzhumtsev, Alexandre. On macromolecular refinement at subatomic resolution withinteratomic scatterers, article, November 9, 2007; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc899384/: accessed October 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.