TABLE 3.
Cavity volume in the crystal and mean volume estimated from the MD simulations
| DP | Xe1 | Xe2 | Xe3 | Xe4 | Ph1 | Ph2 | ||
|---|---|---|---|---|---|---|---|---|
| WT-Mb | Crystal | 47 | 65 | 47 | 93 | 71 | 52 | 24 |
| MD | 45 (85.6) | 47 (88.8) | 105 (98.7) | 28 (17.2) | 24 (45.4) | 43 (56.8) | 27 (23.2) | |
| YQR-Mb | Crystal | 139* | 57 | 40 | 81 | 139* | 42 | 0 |
| MD | 22 (58.7) | 49 (93.5) | 111 (96.5) | 52 (1.4) | 54 (38.0) | 46 (60.7) | 44 (20.8) | |
| WT-Mb··CO | Crystal | 67 | 76 | 45 | 95 | 68 | 60 | 18 |
| MD† | 58 (92.7) | 71 (98.6) | 41 (70.0) | 25 (62.9) | 35 (26.6) | 62 (98.0) | 20 (33.5) |
Cavity- and mean-volume values are given in Å3. Numbers in parentheses indicate the occurrence of each cavity during the simulations as a percentage of time.
*
Sum of the DP and Xe4 volumes that are connected in the crystal.
†
Data for WT-Mb··CO MD simulations was taken from Bossa et al. (17).