Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography

Pandey, S.; Calvey, G.; Katz, A.M.; Malla, T.N.; Koua, F.H.M.; Martin-Garcia, J.M.; Poudyal, I.; Yang, J.-H.; Vakili, M.; Yefanov, O.; Zielinski, K.A.; Bajt, S.; Awel, S.; Doerner, K.; Frank, M.; Gelisio, L.; Jernigan, R.; Kirkwood, H.; Kloos, M.; Koliyadu, J.; Mariani, V.; Miller, M.D.; Mills, G.; Nelson, G.; Olmos Jr., J.L.; Sadri, A.; Sato, T.; Tolstikova, A.; Xu, W.; Ourmazd, A.; Spence, J.H.C.; Schwander, P.; Barty, A.; Chapman, H.N.; Fromme, P.; Mancuso, A.P.; Phillips Jr, G.N.; Bean, R.; Pollack, L.; Schmidt, M.

doi:10.1107/S2052252521008125

Figure 5
Additional ligands. (a) CEF in the active site and the stacking site (dotted oval) located between subunits D and C. A DF_o − mF_c OMIT difference electron-density map in the active site is shown in green and that in the stacking site in gray–green (at a 2.5σ contour level). Substantial CEF density in the active site is shown in green. There is also electron density for P_i present due to averaging over all unit cells in the crystal. The stacking site is not occupied (gray CEF_s molecule). (b) At 50 ms the maximum occupancy of CEF in the active center is reached. The stacking site is substantially occupied (blue CEF molecule). Important residues and distances are marked in Å. (c) The covalently bound trans-EN is present in subunit A of the static cryostructure of BlaC when soaked with SUB (blue; 2F_o − F_c map at a 1.5σ contour level).

IUCrJ

Volume 8| Part 6| November 2021| Pages 878-895

ISSN: 2052-2525

https://doi.org/10.1107/S2052252521008125

BIOLOGY | MEDICINE

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