Prediction of water peaks in the crystal and solution MD simulations of R- and S-galectin-3C against the 100 K (Cryo) and 298 K (RT) crystal structures from the grid-based global clustering. The number of MD water peaks that have at least one crystallographic water within 1.0, 1.5, 2.0, 2.5 or 3.0 Å is given and the percentage of the total number of MD peaks is given in parentheses.
| MD | Crystal | 1.0 | 1.5 | 2.0 | 2.5 | 3.0 |
|---|---|---|---|---|---|---|
| R-Galectin-3C | ||||||
| Crystal | Cryo | 40 (7%) | 123 (21%) | 185 (32%) | 208 (36%) | 233 (40%) |
| Solution | Cryo | 36 (5%) | 104 (15%) | 205 (29%) | 278 (40%) | 357 (51%) |
| Crystal | RT | 30 (5%) | 66 (11%) | 92 (16%) | 102 (18%) | 108 (19%) |
| Solution | RT | 18 (3%) | 64 (9%) | 104 (15%) | 134 (19%) | 157 (22%) |
| S-Galectin-3C | ||||||
| Crystal | Cryo | 65 (15%) | 124 (28%) | 173 (39%) | 210 (47%) | 240 (54%) |
| Solution | Cryo | 52 (8%) | 122 (18%) | 175 (25%) | 214 (31%) | 259 (38%) |
| Crystal | RT | 27 (6%) | 58 (13%) | 69 (15%) | 98 (22%) | 104 (23%) |
| Solution | RT | 17 (2%) | 50 (7%) | 62 (9%) | 93 (13%) | 133 (19%) |