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Dragonfly: an implementation of the expand-maximize-compress algorithm for single-particle imaging
Kartik Ayyer1, Ti-Yen Lan2, Veit Elser2
1Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany.
Journal of Applied Crystallography
|August 10, 2016
Summary
Dragonfly software reconstructs biomacromolecule structures from millions of X-ray diffraction patterns. This computational approach addresses challenges in single-particle imaging (SPI) data analysis.
Area of Science:
- Structural biology
- Biophysics
- Computational imaging
Background:
- Single-particle imaging (SPI) using X-ray free-electron lasers (XFELs) offers a novel method for determining biomacromolecular structures.
- This technique relies on collecting numerous diffraction patterns from individual molecules before radiation damage occurs.
Purpose of the Study:
- To introduce the Dragonfly software package for processing and reconstructing single-particle imaging data.
- To evaluate the feasibility of SPI experiments through data simulation.
Main Methods:
- Development of the Dragonfly software package, featuring a parallelized expand-maximize-compress (EMC) algorithm.
- Implementation of auxiliary modules for simulating SPI data streams.
Main Results:
- The Dragonfly software is designed to handle the large, complex data streams generated by SPI experiments.
- Simulations assess the viability of proposed experiments at facilities like the Linac Coherent Light Source (LCLS).
Conclusions:
- The Dragonfly package provides a robust computational solution for assembling and phase-reconstructing 3D intensity maps from noisy, incomplete diffraction data.
- This work facilitates the advancement of XFEL-based single-particle imaging for structural determination.
