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Figure 6
Various structures of the 4.5 s state of fluoroacetate dehalogenase (PDB entry 6qhw chain A). (a) The deposited structure, (b) QR on the deposited structure (both with 81% GOA and 19% empty site, and both conformations with two water molecules in the QM regions), (c) QR with only one water molecule in the B conformation, (d) QR with FAc instead of GOA. The different conformations are colour-coded with the C atoms in green and magenta, respectively. (b)–(d) illustrate the QM region used in QR. The mFo − DFc difference maps are contoured at +3σ (green) and −3σ (red).

IUCrJ
Volume 13| Part 6| November 2026| Pages 828-842
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526009486