SPEDEN: Reconstructing single particles from their diffraction patterns

Details SPEDEN: Reconstructing single particles from their diffraction patterns SPEDEN: Reconstructing single particles from their diffraction patterns

2004-03-18

arxiv.org/abs/physics/0403091v1

Acta Cryst. A60, 294-305 (2004).

Physics

Optics

12 pages, 10 figures

Scientific paper

10.1107/S0108767304010293

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. (Szoke, A., Szoke, H., and Somoza, J.R., 1997. Acta Cryst. A53, 291-313.) The method, like its parent, is unique that 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 structure of radiation tolerant samples and, eventually, of large biological molecular structures without the need for crystallization.

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