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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...

$X-ray Diffraction of Biological Samples$ 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...

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Related Experiment Video

Updated: Dec 8, 2025

$Microcrystallography of Protein Crystals and In Cellulo Diffraction$

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

Gold Standard for macromolecular crystallography diffraction data.

Herbert J Bernstein¹, Andreas Förster², Asmit Bhowmick³

¹Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, New York, USA.

|September 17, 2020

Summary

This summary is machine-generated.

A new Gold Standard for macromolecular crystallography (MX) data and metadata has been established. This standard ensures FAIR data principles for biological macromolecule structure determination, improving data sharing and reuse.

Keywords:

CBF HDF5 NXmx NeXus XFELs imgCIF macromolecular diffraction data format serial crystallography structural biology synchrotrons

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X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

Published on: May 13, 2020

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Last Updated: Dec 8, 2025

$Microcrystallography of Protein Crystals and In Cellulo Diffraction$

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering

Published on: July 6, 2019

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

Published on: May 13, 2020

Area of Science:

Structural Biology
Biophysics
Crystallography

Background:

Macromolecular crystallography (MX) is crucial for determining 3D biological structures.
Historical data formats and incomplete metadata hinder data reuse and FAIR data principles.
Diverse detectors and protocols at synchrotron facilities create data interoperability challenges.

Purpose of the Study:

To establish a unified 'Gold Standard' for MX data and metadata specifications.
To enhance data processing, archiving, and reusability across different facilities.
To promote FAIR data principles in structural biology research.

Main Methods:

Development of an updated specification for diffraction image data and metadata.
Building upon the NeXus/HDF5 NXmx application definition and IUCr imgCIF/CBF dictionary.
Ensuring compatibility with major data processing programs and pipelines.

Main Results:

Agreement within the high data-rate macromolecular crystallography (HDRMX) community on the Gold Standard.
Facilitation of facility-independent data set processing.
Enablement of data archiving aligned with FAIR principles, emphasizing interoperability and reusability.

Conclusions:

The Gold Standard promotes consistent data handling and analysis in MX.
It significantly improves the interoperability and reusability of crystallographic data.
Adoption by hardware and software developers is encouraged for widespread implementation.