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Determination of Crystal Structures

Determination of Crystal Structures

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...

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...

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Related Experiment Video

Updated: Jun 8, 2026

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Published on: January 16, 2021

Computational tools in protein crystallography.

Deepti Jain¹, Valerie Lamour

¹National Centre for Biological Sciences, Bangalore, India.

Methods in Molecular Biology (Clifton, N.J.)

|September 14, 2010

Summary

This summary is machine-generated.

Protein crystallography, a key technique for analyzing enzyme mechanisms and drug design, has advanced with computational tools for faster 3D structure determination. This overview covers popular software and methods like molecular replacement.

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Last Updated: Jun 8, 2026

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

Published on: January 16, 2021

$Microcrystallography of Protein Crystals and In Cellulo Diffraction$

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

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:

Biochemistry and Structural Biology
Computational Biology
Drug Discovery

Background:

Protein crystallography, established in the 1970s, provides atomic-level insights into enzyme mechanisms and macromolecular interactions.
The field is crucial for drug design, leveraging advancements in computer science and molecular biology.
Structural genomics initiatives have accelerated the development of protein structure determination methods.

Purpose of the Study:

To provide an overview of popular software packages for protein structure determination.
To offer guidelines and examples for structure determination using key methods.

Main Methods:

Molecular Replacement (MR)
Multiple Anomalous Dispersion (MAD)

Main Results:

Evolution of algorithms and user-friendly computational tools for protein structure analysis.
Demonstration of structure determination using MR and MAD techniques.

Conclusions:

Protein crystallography remains a powerful technique for understanding biological systems at the atomic level.
Advancements in computational tools have simplified and accelerated protein structure determination.
The discussed software and methods facilitate drug design and mechanistic studies.