Dragonfly

Dragonfly assembles three-dimensional intensity maps of biomacromolecules from single-particle imaging (SPI) diffraction data collected with X-ray free-electron lasers.

Key Features:

• Data Handling: Processes large SPI data sets, including millions of incomplete, noisy, and un-oriented diffraction patterns.
• Computational Assembly: Implements a parallel expand-maximize-compress (EMC) reconstruction algorithm to assemble three-dimensional intensity maps.
• Phase Reconstruction: Performs phase reconstruction on assembled intensity maps to recover structural information of biomacromolecules.
• Simulation Modules: Simulates SPI data streams to assess experiment feasibility and plan measurements, including for facilities such as the Linac Coherent Light Source (LCLS).

Scientific Applications:

• Structural Determination: Enables derivation of three-dimensional structures of biomacromolecules from SPI diffraction data.
• Dynamic Studies: Supports capture and analysis of transient or heterogeneous biomolecular states from single-particle diffraction snapshots.
• Experimental Planning: Allows evaluation and planning of SPI experiments through simulated data streams for X-ray free-electron laser facilities like LCLS.

Methodology:

Processes large numbers of diffraction patterns; uses a parallel expand-maximize-compress (EMC) reconstruction algorithm to assemble 3D intensity maps; performs phase reconstruction on intensity maps; simulates SPI data streams.