Ab initio structure determination of a peptide β-turn from powder X-ray diffraction dataElectronic supplementary information (ESI) available: fractional coordinates and isotropic displacement parameters for atoms in the final refined crystal structure. See http://www.rsc.org/suppdata/cc/b1/b103876c/

Abstract

Ab initio crystal structure determination of the peptide Piv-Pro-Gly-NHMe directly from powder X-ray diffraction data, using the genetic algorithm technique for structure solution, has allowed the complete structural characterization of the Type II β-turn conformation and the intermolecular interactions in this structure, and highlights the opportunities that now exist for structure determination of peptide systems when single crystals appropriate for single crystal X-ray diffraction experiments cannot be prepared.