ISIS Neutron and Muon Source Data Journal

Single Crystal Neutron Diffraction Study of the Antibiotic Doxycycline

Abstract: Doxycycline is a wide-spectrum, widely used antibiotic. In its hydrochloride form it can be used as a model for characterizing antibiotic-protein interactions. We have collected high quality, high resolution X-ray data for the compound, a prerequisite for obtaining aspherical model of experimental electron density distribution and very accurate description of the electrostatic interactions in the crystal lattice. The high quality neutron data are crutial for such study, providing information on hydrogen atom positions and atomic displacements that cannot be gained by alternative approaches. We propose to conduct a series of single crystal neutron diffraction experiments at various temperatures in order to obtain accurate hydrogen atom positions and gain insight into the proton dynamics in the complex system of hydrogen bonds in the crystal structure of the doxycycline hydrochloride.

Principal Investigator: Professor Krzysztof Wozniak
Experimenter: Dr Matthias Gutmann
Experimenter: Dr Anna Makal
Experimenter: Mr Daniel Tcho?

DOI: 10.5286/ISIS.E.RB1520275

ISIS Experiment Number: RB1520275

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Professor Krzysztof Wozniak et al; (2015): Single Crystal Neutron Diffraction Study of the Antibiotic Doxycycline, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1520275

Data is released under the CC-BY-4.0 license.