MAD techniques applied to powder data: finding the structure given the substructure

Acta Crystallogr A. 2009 Jul;65(Pt 4):291-9. doi: 10.1107/S0108767309016304. Epub 2009 Jun 11.

Abstract

The joint probability distribution function method is applied to multiple-wavelength anomalous dispersion (MAD) powder data. The distributions are calculated by assuming prior knowledge of the scattering intensities at two wavelengths and of the anomalous-scatterer substructure. The method leads to formulas estimating the full structure phases and their reliability. The procedure has been applied to two structures, one unknown and one known; the second was used as a control for the phasing procedure. In spite of the unavoidable peak overlapping in the diffraction pattern, the formulas proved to be very effective. Combined with a new algorithm for phase extension, they enabled the solution of both crystal structures.

MeSH terms

  • Crystallography, X-Ray / methods*
  • Models, Theoretical
  • Molecular Structure
  • Powders / chemistry*

Substances

  • Powders