Direct determination of the hydrogen bonding arrangement in anhydrous β-chitin by neutron fiber diffraction

Daisuke Sawada, Yoshiharu Nishiyama*, Paul Langan, V. Trevor Forsyth, Satoshi Kimura, Masahisa Wada

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

26 Citations (Scopus)

Abstract

The hydrogen bonding arrangement in anhydrous β-chitin, a homopolymer of N-acetylglucosamine, was directly determined by neutron fiber diffraction. Data were collected from a sample prepared from the bathophilous tubeworm Lamellibrachia satsuma in which all labile hydrogen atoms had been replaced by deuterium. Initial positions of deuterium atoms on hydroxyl and acetamide groups were directly located in Fourier maps synthesized using phases calculated from the X-ray structure and amplitudes measured from the neutron data. The hydrogen bond arrangement in the refined structure is in general agreement with predictions based on the X-ray structure: O3 donates a hydrogen bond to the O5 ring oxygen atom of a neighboring residue in the same chain; N2 and O6 donate hydrogen bonds to the same carbonyl oxygen O7 of an adjacent chain. The intramolecular O3•••O5 hydrogen bond has the most energetically favorable geometry with a hydrogen to acceptor distance of 1.77 Å and a hydrogen bond angle of 171°.

Original languageEnglish
Pages (from-to)288-291
Number of pages4
JournalBiomacromolecules
Volume13
Issue number1
DOIs
Publication statusPublished - 9 Jan 2012
MoE publication typeA1 Journal article-refereed

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