TY - JOUR
T1 - SPEDEN
T2 - Reconstructing single particles from their diffraction patterns
AU - Hau-Riege, Stefan P.
AU - Szoke, Hanna
AU - Chapman, Henry N.
AU - Szoke, Abraham
AU - Marchesini, Stefano
AU - Noy, Alexander
AU - He, Haifeng
AU - Howells, Malcolm
AU - Weierstall, Uwe
AU - Spence, John
PY - 2004/7
Y1 - 2004/7
N2 - 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.
AB - 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.
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U2 - 10.1107/S0108767304010293
DO - 10.1107/S0108767304010293
M3 - Article
C2 - 15218206
AN - SCOPUS:6944222761
SN - 0108-7673
VL - 60
SP - 294
EP - 305
JO - Acta Crystallographica Section A: Foundations of Crystallography
JF - Acta Crystallographica Section A: Foundations of Crystallography
IS - 4
ER -