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. 2017 Jun 16;4(Pt 4):495–505. doi: 10.1107/S2052252517007527

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© Kakali Sen et al. 2017

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

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Solvent accessibility at the active-site pocket during MD simulations. Water molecules within 3.0 Å of the type 2 Cu atom in each monomer (chains A, B and C) of the AcNiR trimer are shown in different colours, with the bound water in the original crystal structure shown in grey. The enhanced access and increased solvent exchange at the T2Cu for the three monomers is evident in Asp98p (left panels) compared with the relatively sparse solvent population in deprotonated Asp98 (right panels).