Table 3. Maximum absolute RSZD of the lactose molecule and of the five water molecules included in the QM refinement of the deposited galectin-3 structure obtained with different weights of the experimental data (w N and w X).
Note that w X/w N = 1 (left part of table) or 3 (right part).
| w N | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 1 | 2 | 5 | 10 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| w X | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 3 | 6 | 15 | 30 | |
| Lactose | 0.6 | 0.8 | 0.8 | 0.4 | 0.3 | 0.3 | 0.2 | 0.8 | 0.2 | 2.8 | 1.5 | 1.6 | 0.2 | 0.2 | |
| Wat-1 | 1.5 | 1.5 | 1.2 | 0.6 | 0.4 | 0.1 | 0.0 | 1.6 | 0.1 | 0.1 | 1.4 | 1.1 | 0.1 | 0.1 | |
| Wat-2 | 0.9 | 0.9 | 0.9 | 0.6 | 0.8 | 0.7 | 0.7 | 0.9 | 0.9 | 1.0 | 1.0 | 0.9 | 1.0 | 1.4 | |
| Wat-3 | 1.2 | 0.8 | 0.8 | 0.9 | 0.8 | 0.8 | 0.8 | 0.9 | 0.8 | 0.7 | 0.9 | 1.0 | 0.9 | 0.8 | |
| Wat-4 | 1.9 | 1.6 | 1.5 | 1.3 | 1.1 | 0.9 | 0.8 | 1.6 | 0.6 | 0.6 | 1.1 | 0.9 | 0.6 | 0.5 | |
| Wat-8 | 0.8 | 0.8 | 0.8 | 0.6 | 0.6 | 0.8 | 0.9 | 0.7 | 1.1 | 1.1 | 0.5 | 0.5 | 0.9 | 0.9 | |
| Sum | 6.9 | 6.4 | 6.0 | 4.4 | 4.0 | 3.6 | 3.4 | 6.5 | 3.7 | 6.3 | 6.4 | 6.0 | 3.7 | 3.9 |