Ab initio structure determination of a peptideβ-turn from powder X-ray diffraction data

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.

[1]  William I. F. David,et al.  Crystal structure determination from powder diffraction data by the application of a genetic algorithm , 1997 .

[2]  J. Chandrasekhar,et al.  Conformational interconversions in peptide beta-turns: analysis of turns in proteins and computational estimates of barriers. , 1998, Journal of molecular biology.

[3]  A. Aubry,et al.  Pivaloyl‐l‐prolyl‐N'‐isopropyl‐glycinamide , 1980 .

[4]  Kenneth D. M. Harris,et al.  CRYSTAL STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA BY MONTE CARLO METHODS , 1994 .

[5]  J. Thornton,et al.  Analysis and prediction of the different types of β-turn in proteins , 1988 .

[6]  G. Fischer,et al.  Chemical aspects of peptide bond isomerisation , 2000 .

[7]  Douglas Philp,et al.  Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles. , 1999, Angewandte Chemie.

[8]  Kenneth D. M. Harris,et al.  PowderSolve – a complete package for crystal structure solution from powder diffraction patterns , 1999 .

[9]  G. S. Pawley,et al.  Unit-cell refinement from powder diffraction scans , 1981 .

[10]  H. Balaram,et al.  Nuclear Overhauser Effects and circular Dichroism as Probes of \beta.-turn Conformations in Acyclic and Cyclic Peptides with Pro-X Sequences , 1983 .

[11]  K. Harris,et al.  The application of a genetic algorithm for solving crystal structures from powder diffraction data , 1997 .

[12]  J. Richardson,et al.  The anatomy and taxonomy of protein structure. , 1981, Advances in protein chemistry.

[13]  Abraham Clearfield,et al.  Application of X-ray Powder Diffraction Techniques to the Solution of Unknown Crystal Structures , 1997 .

[14]  Roy L. Johnston,et al.  The genetic algorithm : Foundations and applications in structure solution from powder diffraction data , 1998 .

[15]  Roy L. Johnston,et al.  Structure Determination of an Oligopeptide Directly from Powder Diffraction Data , 2000 .

[16]  William I. F. David,et al.  Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis , 1998 .

[17]  A. Cheetham,et al.  Synchrotron X‐ray and Neutron Diffraction Studies in Solid‐State Chemistry , 1992 .

[18]  Roy L. Johnston,et al.  Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data , 2000 .

[19]  K. Harris,et al.  Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination. , 2001, Angewandte Chemie.