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Related Concept Videos

X-ray Diffraction of Biological Samples01:10

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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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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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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.
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Related Experiment Video

Updated: Mar 12, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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A public database of macromolecular diffraction experiments.

Marek Grabowski1, Karol M Langner1, Marcin Cymborowski1

  • 1Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA 22904, USA.

Acta Crystallographica. Section D, Structural Biology
|November 15, 2016
PubMed
Summary
This summary is machine-generated.

The Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC) archives raw X-ray diffraction data to improve scientific integrity. This resource enhances reproducibility by providing access to experimental data and metadata for macromolecular crystallography.

Keywords:
IRRMCdatadiffraction experimentmetadataprotein crystallographyrepository

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Area of Science:

  • Biophysics
  • Structural Biology
  • Bioinformatics

Background:

  • Reproducibility of scientific results is a growing concern across disciplines.
  • Macromolecular X-ray crystallography has high reproducibility but lacks mandates for raw diffraction data disclosure.
  • Public transparency of experimental data is crucial for scientific integrity.

Purpose of the Study:

  • To establish a centralized, accessible archive for raw macromolecular X-ray diffraction data and associated metadata.
  • To demonstrate the feasibility of archiving and sharing raw crystallographic data.
  • To enhance reproducibility in macromolecular crystallography and improve structure determination methods.

Main Methods:

  • Development of the Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC).
  • Implementation of a federated architecture for distributed storage, ensuring scalability and sustainability.
  • Web portal accessibility for searching and downloading archived diffraction data and metadata.

Main Results:

  • The IRRMC database currently holds data from 2920 macromolecular diffraction experiments (5767 data sets).
  • The resource provides partially curated metadata alongside raw diffraction data.
  • All archived data are available for unrestricted public access and download.

Conclusions:

  • The IRRMC serves as a proof of concept for archiving raw diffraction data and metadata in macromolecular crystallography.
  • The resource demonstrates the feasibility and importance of public data sharing for scientific reproducibility.
  • Future expansion aims to include failed data sets to improve structure determination techniques and preserve 'orphan' data.