New computational tools for H/D determination in macromolecular structures from neutron data

Acta Crystallogr D Biol Crystallogr. 2010 Nov;66(Pt 11):1164-71. doi: 10.1107/S0907444910026107. Epub 2010 Oct 20.

Abstract

Two new computational methods dedicated to neutron crystallography, called n-FreeLunch and DNDM-NDM, have been developed and successfully tested. The aim in developing these methods is to determine hydrogen and deuterium positions in macromolecular structures by using information from neutron density maps. Of particular interest is resolving cases in which the geometrically predicted hydrogen or deuterium positions are ambiguous. The methods are an evolution of approaches that are already applied in X-ray crystallography: extrapolation beyond the observed resolution (known as the FreeLunch procedure) and a difference electron-density modification (DEDM) technique combined with the electron-density modification (EDM) tool (known as DEDM-EDM). It is shown that the two methods are complementary to each other and are effective in finding the positions of H and D atoms in neutron density maps.

Publication types

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

MeSH terms

  • Computational Biology*
  • Deuterium / analysis*
  • Hydrogen / analysis*
  • Models, Molecular
  • Neutron Diffraction
  • Neutrons*
  • Proteins / chemistry*
  • Spectroscopy, Fourier Transform Infrared

Substances

  • Proteins
  • Hydrogen
  • Deuterium