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Related Concept Videos

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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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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Related Experiment Video

Updated: Jul 7, 2025

Microcrystallography of Protein Crystals and In Cellulo Diffraction
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The interoperability of crystallographic data and databases.

Alice Brink1, Ian Bruno2, John R Helliwell3

  • 1Chemistry Department, University of the Free State, Nelson Mandela Drive, Bloemfontein, South Africa.

Iucrj
|December 22, 2023
PubMed
Summary
This summary is machine-generated.

Crystallographic data is increasingly interoperable across scientific disciplines, adhering to FAIR principles. Enhancing data quality and completeness standards is crucial for robust, reusable scientific data integration.

Keywords:
CODATAcross-domain integrationdatadatabasesinterdisciplinarityinteroperability

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Area of Science:

  • Crystallography and structure-based sciences.
  • Data science and scientific computing.

Background:

  • Interoperability of crystallographic data is vital for advancing structure-based science in the digital era.
  • The crystallography community largely adheres to FAIR data principles (Findable, Accessible, Interoperable, Reusable) via established information exchange protocols.
  • The International Union of Crystallography (IUCr) collaborates with CODATA to promote cross-domain data integration.

Purpose of the Study:

  • To survey the current state of data interoperability within and beyond crystallography.
  • To highlight the importance of data quality and completeness standards for enhancing FAIR data principles.
  • To showcase examples of successful data integration across scientific domains.

Main Methods:

  • Review of existing information exchange protocols in crystallography.
  • Analysis of collaborations between IUCr and CODATA on data integration.
  • Presentation of case studies and examples from a dedicated microsymposium.

Main Results:

  • Crystallography demonstrates a high level of adherence to FAIR data principles.
  • There is a recognized need for enhanced standards in data quality and completeness.
  • Successful examples of cross-domain data interoperability were presented.

Conclusions:

  • The integration of crystallographic data with other disciplines is progressing well, driven by FAIR principles.
  • Establishing robust standards for data quality and completeness is essential for definitive, reusable scientific data.
  • Continued collaboration and adherence to standards will facilitate broader scientific discovery.