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Determination of Crystal Structures

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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

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Updated: May 3, 2026

Fixed Target Serial Data Collection at Diamond Light Source

Fixed Target Serial Data Collection at Diamond Light Source

Published on: February 26, 2021

Real-time data processing for serial crystallography experiments.

Thomas White¹, Tim Schoof², Sergey Yakubov²

¹Center for Data and Computing in Natural Science CDCS, Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany.

|December 23, 2024

Summary

This summary is machine-generated.

This study introduces online data processing for serial crystallography, enabling real-time Bragg reflection analysis without intermediate data storage. This approach addresses the

Keywords:

X-ray crystallography macromolecular crystallography real-time data processing serial crystallography

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Area of Science:

Crystallography
Data Science
Photon Science

Background:

Serial crystallography experiments generate vast amounts of data, posing significant storage and processing challenges.
Traditional methods involve storing intermediate data, leading to inefficiencies and potential data loss.
The 'data deluge' from modern photon-science experiments necessitates advanced real-time data handling solutions.

Purpose of the Study:

To develop and implement a fully online data processing system for serial crystallography.
To achieve real-time Bragg reflection intensity measurements suitable for scaling and merging.
To assess the computational resources required for online processing and its implications for future experiments.

Main Methods:

Utilized streaming data interfaces for uninterrupted data flow.
Integrated the CrystFEL software with the ASAP::O data framework for data processing.
Performed peak finding, indexing, and integration on detector frames in real-time at PETRA III.

Main Results:

Achieved processing latency of less than 1 second per frame.
Successfully processed data at the maximum detector readout speed (133 frames per second).
Demonstrated that a single 96-core computing node was sufficient for online processing, with processing times of 242 ms/frame for blank frames and 455 ms/frame for hit frames.

Conclusions:

Real-time data processing effectively mitigates the 'data deluge' problem in serial crystallography.
The developed system provides Bragg reflection intensity data suitable for immediate analysis.
Highlights the need for re-evaluating calibration, computing access, and raw data preservation strategies in light of real-time processing.