Table 2.
Refinement statistics
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 (%) | 95.46 (87.82) | 97.51 (94.80) | 96.41 (85.67) | 98.78 (92.17) |
| Wilson B-factor | 12.76 | 10.11 | 29.91 | 30.40 |
| Reflections used in refinement | 136,655 (12,497) | 57,105 (5,474) | 15,762 (1,381) | 92,011 (8,507) |
| Reflections used for R-free | 6,862 (630) | 2,884 (272) | 799 (64) | 4,568 (441) |
| R-work (%) | 15.47 (22.50) | 13.43 (12.71) | 16.62 (25.54) | 16.10 (22.39) |
| R-free (%) | 18.56 (26.28) | 16.00 (17.93) | 24.39 (42.53) | 21.43 (28.28) |
| No. of nonhydrogen atoms | 7,966 | 3,923 | 3,576 | 14,570 |
| Macromolecules | 6,615 | 3,290 | 3,235 | 12,886 |
| Ligands | 109 | 121 | 114 | 678 |
| Solvent | 1,242 | 512 | 227 | 1,006 |
| Protein residues | 2,106 | 427 | 428 | 1,708 |
| r.m.s. (bonds) | 0.008 | 0.006 | 0.008 | 0.011 |
| r.m.s. (angles) | 1.22 | 0.87 | 0.94 | 1.05 |
| Ramachandran favored (%) | 97.29 | 97.41 | 94.13 | 95.76 |
| Ramachandran allowed (%) | 2.71 | 2.59 | 5.87 | 4.24 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 |
| Rotamer outliers (%) | 0.81 | 0.55 | 0.29 | 0.36 |
| Clash score | 2.06 | 1.95 | 6.94 | 3.50 |
| Average B-factor (Å2) | 17.21 | 12.45 | 30.48 | 32.98 |
| Macromolecules | 14.97 | 10.57 | 29.77 | 31.60 |
| Ligands | 29.38 | 23.33 | 52.26 | 56.11 |
| Solvent | 28.09 | 22.02 | 29.74 | 35.03 |
| PDB code | 7BYS | 7BYT | 7BYV | 7BYX |