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. 2021 Nov 10;49(21):12556–12576. doi: 10.1093/nar/gkab1040

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© The Author(s) 2021. Published by Oxford University Press on behalf of Nucleic Acids Research.

This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial License (https://creativecommons.org/licenses/by-nc/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited. For commercial re-use, please contact journals.permissions@oup.com

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Figure 5. — Ribbon and electrostatic surface representations of the crystallographic structures of homotetrameric C9A SpCstR (A, B, respectively) at pH 7.5 and C9A/N55A SpCstR (D, E), at pH 6.0. See Supplementary Table S5 for structure statistics. In panels A and D, each of the protomers are shaded white, blue, grey and light blue. The side chains of C30, N55 (A55) and C59 are presented in sphere representation, with CPK coloring and S^γatoms yellow. Interprotomer C30 S^γ-C59’ S^γ distances are indicated. In C9A/N55A SpCstR, the S^γ atom of C59’ occupies two rotamer positions. (C) and (F), results of molecular dynamics (MD) simulations obtained for C9A SpCstR derived from in silico mutation of C9A/N55A SpCstR to C9A SpCstR as the starting structure (C) or authentic C9A/N55A SpCstR as starting structure (F). The temporal displacements of the Cys side chains (yellow) and N55 (C) or A55 (F) over the course of these simulations are shown.