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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: Jul 15, 2025

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Interpreting macromolecular diffraction through simulation.

Iris D Young¹, Derek Mendez², Billy K Poon¹

¹Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA, United States.

Methods in Enzymology

|September 25, 2023

Summary

This summary is machine-generated.

Diffraction simulators aid macromolecular crystallography experiments by predicting outcomes and improving data collection strategies. These tools enhance confidence in choosing X-ray sources and detector technologies for better experimental results.

Keywords:

X-ray crystallography diffraction pattern diffuse scattering simulated diffraction

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

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Related Experiment Videos

Last Updated: Jul 15, 2025

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

$Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography$

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

Published on: April 24, 2018

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

Area of Science:

Macromolecular crystallography
X-ray diffraction physics

Background:

Experimental design in macromolecular crystallography involves critical choices for data collection.
Optimizing experiments, particularly for diffuse scattering, requires careful consideration of X-ray sources and detectors.

Purpose of the Study:

To explore the utility of diffraction simulators in enhancing experimental design and outcomes for macromolecular crystallography.
To provide insights for selecting optimal X-ray sources (synchrotron vs. free electron laser) and detector technologies (area vs. pixel-array).

Main Methods:

Utilizing physics-based simulation software to calculate diffraction patterns.
Predicting Bragg spots and diffuse scattering features based on physical models and crystal properties.
Evaluating the impact of simulation on experimental planning and data analysis.

Main Results:

Simulators can predict diffraction pattern characteristics (location, size, shape, profile).
Physics-based simulations help identify potential data analysis issues early in the planning phase.
Simulation aids in improving diffraction measurement, especially for weak data and overlapping patterns.

Conclusions:

Diffraction simulators are valuable tools for improving experimental planning and execution in macromolecular crystallography.
These simulations increase confidence in decisions regarding X-ray sources, experimental geometries, and detector choices.
Simulation offers a pathway to refine data measurement and address challenges in complex diffraction datasets.