Fig. 3: Biophysical analyses of in vitro small molecule crystals.

A The chemical structure of wact-190. B The unit cell with wact-190 molecules whose centroid lies within the unit cell with the three coordinates shown with white letters and black corresponding arrows. The wact-190 crystal unit cell shows two molecules per asymmetric unit cell in a triclinic and anti-parallel packing arrangement. C The 3D crystal packing arrangement along the b-axis (see Supplementary Fig. 3 for other aspects). D The calculated distance between the indicated centroid (pink sphere) of two adjacent molecules stacked along crystallographic b-axis within the wact-190 crystal is approximately 5.0 Å. E The experimental and simulated PXRD patterns of wact-190 molecule (see Supplementary Fig. 3 for more details). F The chemical structure of wact-416. G The unit cell with wact-416 molecules whose centroid lies within the crystal unit cell. The wact-416 crystal unit cell shows four molecules per asymmetric unit cell in an orthorhombic and parallel packing arrangement. H The 3D crystal packing (view along crystallographic b-axis) shows parallel packing for wac-416 crystals (see Supplementary Fig. 3 for other aspects). I The calculated distance between the indicated centroid (pink sphere) of the 6-membered rings of two adjacent molecules stacked along crystallographic b-axis within the wact-416 crystal is approximately 4.9 Å. J The experimental and simulated PXRD patterns of wact-416 molecule (see Supplementary Fig. 3 for more details). For (E, J), note that the PXRD results from the experimental and simulated data displayed the bulk-phase purity of both (wact-190, and wact-416) the crystals. The finely ground powdered crystals of both (wact-190 and wact-416) molecules confirms the individual structural purity of the samples by demonstrating a similar crystalline nature, peak-pattern matching, and single-phase identification when compared to the obtained simulated data.