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Figure 7
Various structures of the 7 s state of fluoroacetate dehalogenase (PDB entry 6qhz chain B). The structures are described in Table 2[link]: (a) the deposited structure, (b) QR on the deposited structure (both with two conformations of the intermediate with 36% and 64% occupancy, and both conformations with one water molecule in the QM regions), (c) QR without the B conformation of the intermediate, (d) QR with FAc inserted for conformation B, (e) the same as (d) but with an extra water molecule included in both conformations, (f) the same as (e) but without the intermediate also in conformation A and with new occupancies of 54% and 46%. All structures show the active site of the B chain. The two conformations are colour-coded with the C atoms in light green and magenta, respectively. 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