SPEDEN: reconstructing single particles from their diffraction patterns

Acta Crystallographica. Section A, Foundations of Crystallography
Stefan P Hau-RiegeJ C H Spence

Abstract

SPEDEN is a computer program that reconstructs the electron density of single particles from their X-ray diffraction patterns, using a single-particle adaptation of the holographic method in crystallography [Szöke, Szöke & Somoza (1997). Acta Cryst. A53, 291-313]. The method, like its parent, is unique because it does not rely on 'back' transformation from the diffraction pattern into real space and on interpolation within measured data. It is designed to deal successfully with sparse, irregular, incomplete and noisy data. It is also designed to use prior information for ensuring sensible results and for reliable convergence. This article describes the theoretical basis for the reconstruction algorithm, its implementation, and quantitative results of tests on synthetic and experimentally obtained data. The program could be used for determining the structures of radiation-tolerant samples and, eventually, of large biological molecular structures without the need for crystallization.

Citations

Aug 21, 2013·Journal of Synchrotron Radiation·Minas Balyan
Jun 11, 2014·Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences·Henry N ChapmanNicusor Timneanu
Dec 25, 2015·Acta Crystallographica. Section A, Foundations and Advances·Earl J Kirkland
Aug 11, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Stefan P Hau-RiegeHenry N Chapman
Dec 8, 2010·Macromolecular Bioscience·David van der SpoelCarl Caleman
Dec 25, 2019·Journal of the Optical Society of America. A, Optics, Image Science, and Vision·Fabien MomeyCorinne Fournier
Apr 28, 2006·Journal of the Optical Society of America. A, Optics, Image Science, and Vision·Henry N ChapmanDavid Shapiro

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