Ab initio electron density determination directly from solution scattering data

Nat Methods. 2018 Mar;15(3):191-193. doi: 10.1038/nmeth.4581. Epub 2018 Jan 29.

Abstract

Using a novel iterative structure factor retrieval algorithm, here I show that electron density can be directly calculated from solution scattering data without modeling. The algorithm was validated with experimental data from 12 different biological macromolecules. This approach avoids many of the assumptions limiting the resolution and accuracy of modeling algorithms by explicitly calculating electron density. This algorithm can be applied to a wide variety of molecular systems.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms*
  • Computational Biology
  • Crystallography, X-Ray / methods*
  • Electrons*
  • Macromolecular Substances / chemistry*
  • Models, Molecular
  • Scattering, Small Angle*
  • X-Ray Diffraction

Substances

  • Macromolecular Substances