title: Computation of small-angle scattering profiles with three-dimensional Zernike polynomials.
abstract: Small-angle X-ray scattering (SAXS) methods are extensively used for characterizing macromolecular structure and dynamics in solution. The computation of theoretical scattering profiles from three-dimensional models is crucial in order to test structural hypotheses. Here, a new approach is presented to efficiently compute SAXS profiles that are based on three-dimensional Zernike polynomial expansions. Comparison with existing methods and experimental data shows that the Zernike method can be used to effectively validate three-dimensional models against experimental data. For molecules with large cavities or complicated surfaces, the Zernike method more accurately accounts for the solvent contributions. The program is available as open-source software at http://sastbx.als.lbl.gov.
authors.affiliation: Physical Bioscience Division, Lawrence Berkeley National Laboratories, Berkeley, CA, USA.
authors.forename: Haiguang
authors.initials: H
authors.lastname: Liu
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Morris
authors.forename: Alexander
authors.initials: A
authors.lastname: Hexemer
authors.forename: Scott
authors.initials: S
authors.lastname: Grandison
authors.forename: Peter H
authors.initials: PH
authors.lastname: Zwart
mesh_terms: D000465:Algorithms; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D053838:Scattering, Small Angle; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D011506:Proteins