Table 1. Crystallographic data for BoGT6a and BoGT6a-2′-fucosyllactose (FAL) complex.
| BoGT6a | BoGT6a-FAL | |
|---|---|---|
| Space group | P4322 | P21 |
| Number of molecules per asymmetric unit | 1 | 4 |
| Cell dimensions | a = 41.23 Å, b = 41.23 Å, c = 282.9 Å | a = 70.85 Å, b = 93.87 Å, c = 75.51 Å |
| α = β = γ = 90° | β = 93.8° | |
| Resolution range (Å) | 33.32–1.91† | 70.69–3.00 |
| Rsymma (outer shell) | 0.075 (0.14)†† | 0.13 (0.49) |
| I/σI (outer shell) | 18.1 (4.5) | 9.3 (2.6) |
| Completeness (outer shell) % | 77.9 (22.2) | 94.1 (93.7) |
| Total no. of reflections | 600206 | 72365 |
| Unique no. of reflections | 20120 | 18641 |
| Redundancy (outer shell) | 4.3 (1.6) | 3.9 (3.8) |
| Wilson B-factor (Å2) | 20.0 | 47.78 |
| Rcrystb/Rfreec | 17.91/23.19 | 18.07/26.19 |
| Average B-factor (Å2) | ||
| Overall | 14.0 | 36.6 |
| Protein | 10.9 | A: 30.5, B: 35.2, C: 41.7, D: 38.8 |
| Ligand | 27.1 (HEPES); Cl− (10.8); Ca2+ (13.3) | 36.2 (FAL) |
| Water | 19.1 | — |
| RMSD values | ||
| bond length (Å) | 0.008 | 0.009 |
| bond angle (°) | 1.114 | 1.429 |
| Ramachandran plot statistics (%) | ||
| Favoured | 98.6 | 96.7 |
| Additionally allowed | 1.4 | 3.3 |
| PDB code | 4AYL | 4AYJ |
aRsymm = ΣhΣi|I(h) − i(h)|/ΣhΣiIi(h), where Ii(h) and I(h) are the ith and the mean measurements of the intensity of reflection h, respectively.
bRcryst = Σh|Fo − Fc|/ΣhFo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h, respectively.
cRfree is equal to Rcryst for a randomly selected 5.0% subset of reflections not used in the refinement.
†Reflections up to 1.91 Å resolution were used in all crystallographic calculations.
††Due to low Rsymm value, resolution cutoff of 1.91 Å was used and the crystal diffracted up to 1.7 Å. Data completeness figures at 2.1 Å are – overall and last shell (2.18–2.1 Å) are 90.5 and 67.6% respectively.