Multigrain crystallography

Henning O. Sørensen 1 , Søren Schmidt 2 , Jonathan P. Wright 3 , Gavin B. M. Vaughan 4 , Simone Techert 5 , Elspeth F. Garman 6 , Jette Oddershede 7 , Jav Davaasambuu 8 , Karthik S. Paithankar 9 , Carsten Gundlach 10  and Henning F. Poulsen
  • 1  Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Roskilde, Dänemark
  • 2  Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Roskilde, Dänemark
  • 3  European Synchrotron Radiation Facility, ESRF, Grenoble, Frankreich
  • 4  European Synchrotron Radiation Facility, Grenoble Cedex, Frankreich
  • 5  Max-Planck-Institute for Biophysical Chemistry, Dept. Structural Dynamics of (Bio)chemial Systems, Göttingen, Deutschland
  • 6  University of Oxford, Department of Biochemistry, Oxford, OX1 3QU, Großbritannien
  • 7  Technical University of Denmark, Riso National Laboratory for Sustainable Energy, Roskilde, Dänemark
  • 8  Max-Planck-Institute for Biophysical Chemistry, Göttingen, Deutschland
  • 9  University of Oxford, Department of Biochemistry, Oxford, OX1 3QU, Großbritannien
  • 10  European Synchrotron Radiation Facility, Grenoble, Frankreich

Abstract

We summarize exploratory work on multigrain crystallography. The experimental arrangement comprises a monochromatic beam, a fully illuminated sample with up to several hundred grains in transmission geometry on a rotary table and a 2D detector. Novel algorithms are presented for indexing, integration and filtering with emphasis on handling the complications of spot overlap and the need for on-line analysis. The structure solution and refinement steps are performed by conventional single crystal programs. Simulations are used to verify the algorithms and to probe the overall limitations of the methodology in terms of number of grains, size of unit cell and direct space resolution. First experimental results in the fields of chemistry, structural biology and time-resolved studies in photochemistry are presented. As an outlook, the concept of TotalCrystallography is introduced, defined as the simultaneous characterization of the 3D atomic, and 3D grain-scale structure of polycrystalline specimens with phases of unknown composition and structure.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.

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