Table 3.
Refinement statistics of ensemble refinement
Values in parentheses are for the highest-resolution shell.
| Data | WT | WT_Gal | E208Q_Gal3 | E208A_Gal3 |
|---|---|---|---|---|
| Resolution range | 7.997–1.398 (1.448-1.398) | 41.56–1.500 (1.554–1.500) | 29.79–2.499 (2.588–2.499) | 30.66–2.300 (2.382– 2.300) |
| Completeness (%) | 95.97 (82) | 97.52 (95) | 96.47 (88) | 98.93 (87) |
| pTLS (%) | 0.9 | 0.9 | 0.9 | 1.0 |
| Tx | 1.0 | 0.9 | 0.3 | 0.4 |
| Wilson B-factor | 12.8 | 10.1 | 29.9 | 30.4 |
| Reflections used in refinement | 136,649 | 57,112 | 15,759 | 91,994 |
| Reflections used for R-free | 6,862 | 2,885 | 799 | 4,569 |
| R-work | 13.81 (24.36) | 12.08 (10.68) | 17.82 (24.73) | 15.92 (22.56) |
| R-free | 17.08 (26.30) | 15.29 (17.10) | 23.33 (32.75) | 20.71 (28.84) |
| r.m.s. (bonds) | 0.008 | 0.010 | 0.007 | 0.008 |
| r.m.s. (angles) | 1.171 | 1.312 | 1.078 | 1.090 |
| Ramachandran favored (%) | 94.06 | 95.39 | 88.98 | 92.62 |
| Ramachandran allowed (%) | 5.08 | 4.03 | 9.19 | 7.24 |
| Ramachandran outliers (%) | 0.86 | 0.58 | 1.83 | 0.74 |
| Rotamer outliers (%) | 7.45 | 7.00 | 11.05 | 7.85 |
| Clash score | 0 | 0 | 0 | 0 |
| Average B-factor (Å2) | 13.65 | 9.55 | 28.32 | 32.83 |
| Macromolecules | 13.63 | 9.54 | 28.30 | 32.66 |
| Ligands | 14.97 | 9.82 | 28.98 | 36.05 |
| Molprobity score | 1.56 | 1.45 | 1.87 | 1.64 |
| Model number | 100 | 103 | 20 | 34 |