Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned

Hadjidemetriou, K.; Coquelle, N.; Barends, T.R.M.; De Zitter, E.; Schlichting, I.; Colletier, J.-P.; Weik, M.

doi:10.1107/S2059798322007525

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 8
Attempts to model various molecules next to Cys432 at 300 ns. Extrapolated electron-density maps, $[2mF_{\rm ext}^{\Delta t\_300\,{\rm ns}}]$ − DF_calc (1 r.m.s.d., blue mesh) and $[mF_{\rm ext}^{\Delta t\_300\,{\rm ns}}]$ − DF_calc (+3 r.m.s.d., green; −3 r.m.s.d., red), calculated between the dark and light data sets at 300 ns and phased with a model without (a, e) and with (b, f) the hydrocarbon molecule (HC), but without any additional molecule next to Cys432, with a CO₂ and water molecule both at 100% occupancy (c, g) or with an $[{\rm HCO}_{3}^{-}]$ molecule at 100% occupancy (d, h). The corresponding models of monomers A (a, b, c, d) and B (e, f, g, h) are shown. $[mF_{\rm ext}^{\Delta t\_300\,{\rm ns}}]$ − DF_calc omit maps for Wat1 are shown in (b) and (f).

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 78| Part 9| September 2022| Pages 1131-1142

https://doi.org/10.1107/S2059798322007525

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