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Related Concept Videos

X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

4.1K
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

X-ray Crystallography

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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: Sep 21, 2025

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
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Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

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Raw diffraction data are our ground truth from which all subsequent workflows develop.

John R Helliwell1

  • 1Department of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom.

Acta Crystallographica. Section D, Structural Biology
|June 1, 2022
PubMed
Summary
This summary is machine-generated.

Best practices in scientific publishing are evolving. Preserving raw diffraction data and detailing workflows are crucial for reproducibility and establishing the scientific record.

Keywords:
FACT and FAIRraw diffraction dataversions of recordworkflows

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Last Updated: Sep 21, 2025

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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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Area of Science:

  • Crystallography and structural biology
  • Scientific publishing standards

Background:

  • Establishing scientific consensus is challenging.
  • The International Union of Crystallography (IUCr) facilitates consensus in crystallography.
  • The field has a strong tradition of linking publications with data.

Purpose of the Study:

  • To discuss best practices in scientific publishing, particularly in crystallography.
  • To highlight the importance of data archiving and workflow transparency.
  • To address the challenges of defining reproducibility in the face of diverse analytical methods.

Main Methods:

  • Review of current practices in data archiving and deposition.
  • Discussion of the role of journal editorial boards in setting standards.
  • Analysis of the increasing diversity of macromolecular crystallography workflows.

Main Results:

  • Raw diffraction data serve as the ultimate evidence for reproducibility.
  • Standardized vocabulary for terms like precision and accuracy is essential.
  • Detailed workflow descriptions by authors are necessary.

Conclusions:

  • Preserving raw diffraction data is key to establishing the scientific record.
  • Clear documentation of workflows enhances reproducibility and trust.
  • Adoption of agreed-upon terminology is vital for scientific integrity.