Dragonfly: an implementation of the expand–maximize–compress algorithm for single‐particle imaging. Issue 4 (20th June 2016)

• Record Type: Journal Article
• Authors: Ayyer, Kartik; Lan, Ti-Yen; Elser, Veit; Loh, N. Duane
• Is Part Of: Journal of applied crystallography. Volume 49:Issue 4(2016)
• Page Start: 1320
• Page End: 1335
• Publication Date: 2016-06-20
• Subjects: single‐particle imaging -- X‐ray free‐electron lasers -- XFELs -- expand–maximize–compress reconstruction algorithm; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576716008165
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : A description is given of a single‐particle X‐ray imaging reconstruction and simulation package using the expand–maximize–compress algorithm, named Dragonfly . Abstract : Single‐particle imaging (SPI) with X‐ray free‐electron lasers has the potential to change fundamentally how biomacromolecules are imaged. The structure would be derived from millions of diffraction patterns, each from a different copy of the macromolecule before it is torn apart by radiation damage. The challenges posed by the resultant data stream are staggering: millions of incomplete, noisy and un‐oriented patterns have to be computationally assembled into a three‐dimensional intensity map and then phase reconstructed. In this paper, the Dragonfly software package is described, based on a parallel implementation of the expand–maximize–compress reconstruction algorithm that is well suited for this task. Auxiliary modules to simulate SPI data streams are also included to assess the feasibility of proposed SPI experiments at the Linac Coherent Light Source, Stanford, California, USA.