Supplementary Figure 1: Experimental phasing of MurJTA from SeMet-substituted crystals.
From: Crystal structure of the MOP flippase MurJ in an inward-facing conformation
(a) Anomalous difference Fourier electron density peaks for selenium atoms are shown in magenta mesh contoured to 4 σ. The map was calculated from the SeMet data up to 3.5 Å resolution. (b) Initial density-modified SAD map calculated from the SeMet data up to 5.0 Å resolution without any model phases. (c) Phase-extended electron density map calculated from the SeMet data up to 3.5 Å resolution, shown here with the working model consisting of α-helical fragments. (d) The 2Fo−Fc electron density map calculated from native data up to 2.0 Å resolution with the final refined model, shown here in close-up view around the chloride site in the central cavity. The map is contoured to 1.0 σ. Water molecules are shown as gray spheres. (e) Electrostatic surface of MurJTA. Electrostatics are shown from −10 kT (red, anionic) to +10 kT (blue, cationic). The positive-inside electrostatics supports the inward-facing topology.
