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Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis

Abstract : Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr. For further information see http://journals.iucr.org/services/authorrights.html Acta Cryst. (2015). D71, 954-968 Zarychta et al. · Cholesterol oxidase research papers 954 http://dx. Examination of protein structure at the subatomic level is required to improve the understanding of enzymatic function. For this purpose, X-ray diffraction data have been collected at 100 K from cholesterol oxidase crystals using synchrotron radiation to an optical resolution of 0.94 Å. After refinement using the spherical atom model, nonmodelled bonding peaks were detected in the Fourier residual electron density on some of the individual bonds. Well defined bond density was observed in the peptide plane after averaging maps on the residues with the lowest thermal motion. The multipolar electron density of the protein-cofactor complex was modelled by transfer of the ELMAM2 charge-density database, and the topology of the intermolecular interactions between the protein and the flavin adenine dinucleotide (FAD) cofactor was subsequently investigated. Taking advantage of the high resolution of the structure, the stereochemistry of main-chain bond lengths and of C OÁ Á ÁH-N hydrogen bonds was analyzed with respect to the different secondary-structure elements.
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Bartosz Zarychta, Artem Lyubimov, Maqsood Ahmed, Parthapratim Munshi, Benoît Guillot, et al.. Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis. Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2015, 71 (4), pp.954-968. ⟨10.1107/S1399004715002382⟩. ⟨hal-02365043⟩

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