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Figure 5
Various structures of the 2.1 s state of fluoroacetate dehalogenase (PDB entry 6gxt, chain A). (a) The deposited structure. (b) QR on the deposited structure (both with two conformations of FAc with 56% and 44% occupancy), (c) QR structure with 56% FAc and 44% HOH, (d) QR structure with 71% FAc + HOH and 29% empty site, (e) QR structure with 71% FAc + HOH and 29% HOH. The different conformations are colour-coded with the C atoms in green and magenta, respectively. (b)–(e) 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