Recall of crystallographic water sites defined by the distance to the closest heavy atoms. Crystal and solution MD simulations of R-galectin-3C are compared against the 100 K (Cryo) and 298 K (RT) crystal structures. The number of crystallographic water sites that have at least one MD neighbour within 0.5, 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 | 0.5 | 1.0 | 1.5 | 2.0 | 2.5 | 3.0 |
|---|---|---|---|---|---|---|---|
| R-Galectin-3C | |||||||
| Crystal | Cryo | 120 (57%) | 168 (80%) | 180 (86%) | 186 (89%) | 191 (91%) | 192 (91%) |
| Solution | Cryo | 107 (51%) | 172 (82%) | 191 (91%) | 196 (93%) | 200 (95%) | 201 (96%) |
| Crystal | RT | 72 (74%) | 85 (88%) | 92 (95%) | 90 (93%) | 97 (100%) | 97 (100%) |
| Solution | RT | 70 (72%) | 81 (83%) | 85 (90%) | 94 (88%) | 94 (97%) | 97 (100%) |
| S-Galectin-3C | |||||||
| Crystal | Cryo | 108 (48%) | 148 (66%) | 172 (77%) | 175 (78%) | 177 (79%) | 179 (80%) |
| Solution | Cryo | 118 (53%) | 142 (63%) | 152 (68%) | 157 (70%) | 168 (75%) | 176 (79%) |
| Crystal | RT | 64 (82%) | 73 (94%) | 78 (100%) | 78 (100%) | 78 (100%) | 78 (100%) |
| Solution | RT | 63 (81%) | 72 (92%) | 75 (96%) | 76 (97%) | 76 (97%) | 76 (97%) |