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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.
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Related Experiment Video

Updated: Jan 14, 2026

$Synchrotron X-ray Microdiffraction and Fluorescence Imaging of Mineral and Rock Samples$

Synchrotron X-ray Microdiffraction and Fluorescence Imaging of Mineral and Rock Samples

Published on: June 19, 2018

Multiparametric scaling of diffraction intensities.

Zbyszek Otwinowski¹, Dominika Borek, Wladyslaw Majewski

¹Department of Biochemistry, University of Texas, Southwestern Medical Center at Dallas, TX 75390-9038, USA. zbyszek@work.swmed.edu

Acta Crystallographica. Section A, Foundations of Crystallography

|April 26, 2003

Summary

A new method refines diffraction intensity scaling by minimizing measurement disagreements. This flexible approach incorporates various corrections for improved accuracy in crystallographic data analysis.

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Area of Science:

Crystallography
Materials Science
Data Analysis

Background:

Accurate scaling of diffraction intensities is crucial for determining crystal structures.
Existing methods may not adequately address all sources of experimental error.

Purpose of the Study:

To present a novel and general approach for scaling diffraction intensities.
To develop a flexible scaling model that accommodates diverse experimental needs and data issues.

Main Methods:

Utilized a stable refinement procedure to minimize disagreement among symmetry-related reflections.
Employed a flexible exponential function to describe scale factors, allowing for customizable corrections.
Integrated corrections for batch-specific scale and temperature factors, radiation dose effects, crystal absorption, and detector-related phenomena.

Main Results:

Demonstrated a robust method for scaling diffraction data.
The flexible model successfully incorporated multiple correction types, including those related to temperature, radiation dose, absorption, and detector position.
The approach is general and can be extended to include further corrections.

Conclusions:

The presented scaling approach offers a significant improvement in the accuracy and reliability of crystallographic data.
The flexible and extensible nature of the model makes it broadly applicable to various diffraction experiments and challenges.