Open AccessOn macromolecular refinement at subatomic resolution with interatomic scatterers
Author(s) -
Afonine Pavel V.,
GrosseKunstleve Ralf W.,
Adams Paul D.,
Lunin Vladimir Y.,
Urzhumtsev Alexandre
Publication year - 2007
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444907046148
Subject(s) - subatomic particle , macromolecule , resolution (logic) , benchmark (surveying) , statistical physics , experimental data , physics , computational physics , molecular physics , computer science , chemistry , mathematics , quantum mechanics , statistics , geodesy , artificial intelligence , elementary particle , geography , biochemistry
A study of the accurate electron‐density distribution in molecular crystals at subatomic resolution (better than ∼1.0 Å) 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 Å, 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.