Table 2.
Crystallographic data and refinement parameters
Values for the highest resolution shell are in parentheses.
| MelB |
|||||
|---|---|---|---|---|---|
| Raffinose (SeMet) | Galactinol | Melibiose | Galactose | Stachyose | |
| PDB code | 6EPY | 6EQ8 | 6EPZ | 6EQ0 | 6EQ1 |
| Space group | C2 | C2 | C2 | C2 | C2 |
| Cell parameters (Å, °) | a = 354.3 | a = 355.3 | a = 351.6 | a = 107.8 | a = 108.2 |
| b = 74.3 | b = 73.7 | b = 73.7 | b = 73.9 | b = 74 | |
| c = 108.2 | c = 108.1 | c = 107.6 | c = 171.1 | c = 171.4 | |
| β = 105.5 | β = 105.5 | β = 105.4 | β = 92.5 | β = 92.4 | |
| Resolution (Å) | 50–2 (2.17–2) | 50–2.2 (2.3–2.2) | 48–1.8 (1.9–1.8) | 50–2.5 (2.59–2.5) | 50–2.1 (2.2–2.1) |
| No. of observed reflections | 1,143,584 (175,894) | 725,141 (106,000) | 1,633,125 (250,861) | 314,407 (48,297) | 541,503 (82,382) |
| No. of unique reflections | 333,472 (51,505) | 137,636 (20,717) | 246,319 (38,629) | 49,700 (7682) | 79,391 (12,494) |
| Rsym (%) | 7 (52.8) | 17.1 (112.5) | 10 (77.2) | 18.2 (100) | 15.4 (200) |
| Completeness (%) | 99.8 (94.4) | 98.7 (92.6) | 99.4 (97.1) | 99.2 (95.7) | 99.6 (97.9) |
| I/σ | 10.8 (2) | 7.5 (1.5) | 11.4 (1.9) | 9 (1.6) | 8.12 (0.7) |
| CC1/2 | 99.8 (80.1) | 99.3 (57.9) | 99.8 (80) | 99.1 (51.2) | 99.7 (50.1) |
| Rcryst (%) | 17.5 | 18.5 | 17.7 | 19.4 | 19.1 |
| Rfree (%) | 19.9 | 21.7 | 19.5 | 24.2 | 22.5 |
| RMS bond deviation (Å) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 |
| RMS angle deviation (°) | 1.0 | 1.09 | 1 | 1.16 | 1.13 |
| Average B (Å2) | |||||
| protein | 44.3 | 45.6 | 33.7 | 55.9 | 52.6 |
| ligand | 41.2 | 36.6 | 30.5 | 40.5 | 44.7 |
| solvent | 51.7 | 49.6 | 39.2 | 55 | 52.2 |
CC1/2 = percentage of correlation between intensities from random half-dataset (40).