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X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

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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...
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X-ray Crystallography02:18

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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: Jan 15, 2026

Biochemical and Structural Characterization of the Carbohydrate Transport Substrate-binding-protein SP0092
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Biochemical and Structural Characterization of the Carbohydrate Transport Substrate-binding-protein SP0092

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DXRD: a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs.

Xianrong Huang1, Lahsen Assoufid1

  • 1Advanced Photon Source Argonne National Laboratory 9700 South Cass Avenue Lemont Illinois USA.

Journal of Applied Crystallography
|October 9, 2025
PubMed
Summary

The DXRD program suite offers powerful tools for dynamical X-ray diffraction calculations. Its graphical interfaces simplify complex computations for crystal optics design and characterization.

Keywords:
Bragg reflectionDarwin curvesX-ray dynamical theorymonochromator glitchesmultiple-beam diffraction

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Area of Science:

  • Materials Science
  • Crystallography
  • Computational Physics

Background:

  • Dynamical X-ray diffraction (DXRD) is crucial for understanding crystal structures and designing X-ray optics.
  • Existing software often requires specialized knowledge, limiting accessibility for general users.
  • Accurate computation of multi-beam diffraction is essential for advanced applications.

Purpose of the Study:

  • Introduce the DXRD program suite for dynamical X-ray diffraction analysis.
  • Provide user-friendly graphical interfaces for complex crystallographic calculations.
  • Develop a versatile tool for designing and characterizing crystal-based X-ray optics.

Main Methods:

  • Development of a suite of dynamical theory programs for X-ray diffraction.
  • Implementation of interactive graphical user interfaces (GUIs) for ease of use.
  • Utilizing a universal 4N × 4N matrix method for arbitrary N-beam diffraction computations.

Main Results:

  • The DXRD suite computes plane-wave Darwin curves and rocking curves for various diffraction geometries (Bragg, Laue, grazing-incidence, backward).
  • A GUI-based N-beam diffraction program accurately handles arbitrary geometries.
  • A mapping program visualizes multiple-beam diffraction lines in the azimuth-energy system.

Conclusions:

  • DXRD is a powerful and convenient software tool for designing synchrotron/X-ray optics.
  • It facilitates crystal characterization, X-ray spectroscopy, and diffraction teaching.
  • The user-friendly interface makes advanced dynamical X-ray diffraction accessible to a broader audience.