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Figure 10
Reanalysis of the multiple low-dose SSX data sets (MSS1 series) published by Ebrahim et al. (2019View full citation). The authors described a linear dose-dependent migration of the heme-bound water molecule away from the heme Fe. An alternative, chemically more sensible interpretation is a relative occupancy change of two distinct water positions, the original one (pos1) that is decreasing with increasing dose and a new one further away from the iron (pos2) that increases with dose. The latter's occupancy is linked inversely to the occupancy of WatX, which would clash sterically with the pos2 water molecule. Shown are 2mFo − DFc electron-density maps (blue mesh), contoured at 1σ, calculated from the data deposited in the PDB (Ebrahim et al., 2019View full citation). Residual positive difference electron density is shown in green, contoured at 3σ. The maps are superimposed onto the final, refined structures.

IUCrJ
Volume 12| Part 6| November 2025| Pages 692-709
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525008371