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$X-ray Diffraction of Biological Samples$ 01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...

X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

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Related Experiment Video

Updated: Feb 23, 2026

$Synchrotron X-ray Microdiffraction and Fluorescence Imaging of Mineral and Rock Samples$

Synchrotron X-ray Microdiffraction and Fluorescence Imaging of Mineral and Rock Samples

Published on: June 19, 2018

AUSPEX: a graphical tool for X-ray diffraction data analysis.

Andrea Thorn¹, James Parkhurst², Paul Emsley³

¹Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.

Acta Crystallographica. Section D, Structural Biology

|September 7, 2017

Summary

This summary is machine-generated.

AUSPEX is a new software tool for X-ray data analysis that helps researchers identify and fix problems in their experimental data. It can detect common issues like ice-ring artefacts, improving structural model accuracy.

Keywords:

AUSPEX X-ray diffraction data analysis data processing data quality ice rings macromolecular crystallography

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Area of Science:

Crystallography
Structural Biology
Data Analysis

Background:

Experimental X-ray diffraction data analysis is crucial for determining structural models.
Identifying artefacts and errors in diffraction data is essential for accurate structure determination.
Modern pixel detectors generate large datasets where artefacts can be subtle.

Purpose of the Study:

To introduce AUSPEX, a novel software tool for analyzing experimental X-ray diffraction data.
To demonstrate AUSPEX's capability in identifying common data problems, such as ice-ring artefacts.
To highlight how AUSPEX can improve data quality and lead to better structural models.

Main Methods:

AUSPEX analyzes the distribution of observed X-ray diffraction intensities and their estimated uncertainties against resolution.
The software provides visual and automated methods for detecting artefacts.
It examines data quality issues arising from scaling and data conversion procedures.

Main Results:

AUSPEX effectively detects ice-ring artefacts in integrated X-ray diffraction data, which can hinder structure determination.
A significant percentage of data sets in the Protein Data Bank (PDB) appear to contain ice-ring artefacts.
The tool also identifies other experimental data problems, including those from scaling and data conversion.

Conclusions:

AUSPEX is a valuable tool for improving the quality of experimental X-ray diffraction data.
Early detection of artefacts and errors using AUSPEX can prevent downstream issues in structure determination.
The prevalence of ice-ring artefacts in deposited data underscores the need for robust data validation tools like AUSPEX.