The structure of Tick-borne Encephalitis virus determined at X-Ray Free-Electron Lasers. Simulations

TL;DR

This paper demonstrates the use of X-ray free-electron lasers to determine the structure of the tick-borne encephalitis virus through simulations and data processing, highlighting optimal experimental parameters.

Contribution

It presents a simulation-based approach to optimize XFEL experiments for virus structure determination, showcasing the data processing pipeline effectiveness.

Findings

Optimized parameters for XFEL diffraction experiments.

Successful simulation of TBEV structure from diffraction data.

Validation of data processing methods for virus structure elucidation.

Abstract

The study of the structure of viruses by X-ray free-electron lasers (XFEL) attracts more attention in recent decades. Such experiments are based on the collection of two-dimensional diffraction patterns measured at the detector after diffraction of femtosecond X-ray pulses on biological samples. In order to prepare the experiment at the European XFEL we simulated the diffraction data for the tick-borne encephalitis virus (TBEV) with different parameters and identified their optimal values. Following necessary steps of a well-established data processing pipeline, the structure of TBEV was obtained and the efficiency of the used methods was demonstrated.