SPEDEN: reconstructing single particles from their diffraction patterns.
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.
Hau-Riege
Stefan P
SP
Physics and Advance Technology, Lawrence Livermore National Laboratory, PO Box 808, Livermore, CA 94539, USA. hauriege1@llnl.gov
Szoke
Hanna
H
Chapman
Henry N
HN
Szoke
Abraham
A
Marchesini
Stefano
S
Noy
Alexander
A
He
Haifeng
H
Howells
Malcolm
M
Weierstall
Uwe
U
Spence
John C H
JC
D000465:Algorithms; D004583:Electrons; D007091:Image Processing, Computer-Assisted / Q000379:methods*; D008433:Mathematics; D012984:Software; D014961:X-Ray Diffraction / Q000379:methods*