Recall of crystallographic water molecules in the 10 × 10 ns 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 crystallographic waters that have at least one MD water cluster peak within 1.0, 1.5, 2.0, 2.5 or 3.0 Å is given and the percentage of the total number of crystallographic waters is given in parentheses.
| MD | Crystal | 1.0 | 1.5 | 2.0 | 2.5 | 3.0 |
|---|---|---|---|---|---|---|
| R-Galectin-3C | ||||||
| Crystal | Cryo | 40 (19%) | 119 (57%) | 180 (86%) | 196 (93%) | 204 (97%) |
| Solution | Cryo | 34 (16%) | 94 (45%) | 163 (78%) | 186 (89%) | 192 (92%) |
| Crystal | RT | 30 (31%) | 64 (66%) | 90 (93%) | 97 (100%) | 97 (100%) |
| Solution | RT | 18 (19%) | 61 (63%) | 81 (83%) | 89 (92%) | 89 (92%) |
| S-Galectin-3C | ||||||
| Crystal | Cryo | 65 (31%) | 120 (57%) | 170 (81%) | 200 (95%) | 202 (96%) |
| Solution | Cryo | 50 (24%) | 114 (54%) | 163 (78%) | 192 (91%) | 201 (96%) |
| Crystal | RT | 27 (35%) | 55 (71%) | 65 (83%) | 71 (91%) | 72 (92%) |
| Solution | RT | 17 (22%) | 48 (62%) | 54 (69%) | 65 (83%) | 69 (88%) |