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Updated: Jun 14, 2026

The Automated Crystallography Pipelines at the EMBL HTX Facility in Grenoble

The Automated Crystallography Pipelines at the EMBL HTX Facility in Grenoble

Published on: June 5, 2021

Automated chemical crystallography.

Amy L Fuller¹, Lindesay A S Scott-Hayward, Yang Li

¹School of Chemistry, University of St Andrews, North Haugh, St Andrews, Fife, KY16 9ST UK.

Journal of the American Chemical Society

|April 6, 2010

Summary

This summary is machine-generated.

A new automated X-ray diffractometer was used to study diphenyl dichalcogenides. While sulfur and tellurium compounds showed near-equal enantiomer ratios, selenium dichalcogenide unexpectedly crystallized as a single enantiomer.

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Area of Science:

Crystallography and Materials Science
Computational Chemistry
Chemical Crystallography

Background:

Automated instrumentation is crucial for high-throughput analysis in small-molecule crystallography.
Understanding conformational chirality in molecules is essential for predicting and controlling material properties.
Diphenyl dichalcogenides (E(2)Ph(2), E = S, Se, Te) offer a model system to study chirality due to varying chalcogen atoms.

Purpose of the Study:

To describe the first fully automated small-molecule robotic X-ray diffractometer.
To investigate the conformational chirality of diphenyl dichalcogenides (E(2)Ph(2)) using the automated system.
To assess the statistical distribution of enantiomers in bulk samples and crystalline forms.

Main Methods:

Development and implementation of a fully automated robotic X-ray diffractometer for small-molecule crystallography.
X-ray diffraction analysis of multiple ammonium bitartrate samples to validate instrument performance.
Collection and analysis of crystallographic data for diphenyl dichalcogenides (S(2)Ph(2), Se(2)Ph(2), Te(2)Ph(2)) and computational studies.

Main Results:

The automated diffractometer successfully demonstrated utility with ammonium bitartrate.
Sulfur dichalcogenide (S(2)Ph(2)) exhibited a near 1:1 ratio of M and P enantiomers (0.51:0.49) across 35 data collections.
Tellurium dichalcogenide (Te(2)Ph(2)) showed a potential preference for the M-enantiomer (0.72 ± 0.13) in 46 datasets.
Selenium dichalcogenide (Se(2)Ph(2)) displayed homochiral crystallization, with all 24 crystals exclusively being the M-enantiomer.

Conclusions:

The automated X-ray diffractometer is a powerful tool for investigating molecular chirality.
Enantiomeric distributions in diphenyl dichalcogenides vary significantly with the chalcogen atom.
The observed homochiral crystallization of Se(2)Ph(2) highlights the importance of statistical analysis in crystallographic studies.