Enhanced efficiency of direct-space structure solution from powder X-ray diffraction data in the case of conformationally flexible molecules

J Phys Chem B. 2007 Jun 14;111(23):6349-56. doi: 10.1021/jp070954c. Epub 2007 May 22.

Abstract

A strategy is reported for assessing the feasibility of molecular conformations within direct-space structure-solution calculations of organic molecular crystal structures from powder X-ray diffraction data, focusing in particular on the genetic algorithm technique for structure solution in which fitness is defined as a function of the whole-profile figure-of-merit Rwp. The strategy employs a readily computed distance-based function to assess the feasibility of the molecular conformation in each trial structure generated in the genetic algorithm calculation, and structures considered to have low-feasibility conformations are penalized within the evolutionary process. The strategy is shown to lead to significant improvements in the success rate of structure-solution calculations in the case of flexible molecules with a significant number of conformational degrees of freedom.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Crystallization
  • Models, Molecular
  • Molecular Conformation*
  • Molecular Structure
  • Peptide Fragments / chemistry*
  • Powder Diffraction*
  • X-Ray Diffraction*

Substances

  • Peptide Fragments