TABLE 3.
Crystallographic statistics
Values for the highest resolution shell (1.85-1.75 Å) are given in parentheses.
| Parameter | Value |
|---|---|
| Data collection | |
| Wavelength (Å) | 1.5418 |
| Beamline | Home source (rotating anode) |
| Space group | C2 |
| Cell dimensions | |
| a (Å), b (Å), c (Å) | 113.63, 85.33, 72.74 |
| β (degrees), α = γ = 90° | 125.7 |
| Resolution (Å) | 20-1.75 (1.85-1.75) |
| Rmerge | 5.0 (39.4) |
| Rmeas | 6.3 (49.4) |
| I/σI | 14.8 (2.8) |
| Completeness (%) | 98.9 (96.2) |
| Redundancy | 2.5 (2.4) |
| B-Factor from Wilson plot (Å2) | 27.5 |
| Refinement | |
| Resolution (Å) | 20-1.75 |
| No. of reflections (work/test set) | 53,132/2796 |
| Rwork | 16.9 |
| Rfree | 20.5 |
| No. of atoms | |
| Protein | 4730 |
| Ligands | 68 |
| Water | 488 |
| Average B-factors (Å2) | |
| Protein | 20.2 |
| ThDP | 12.5 |
| 1,2-Ethanediol | 25.9 |
| Water | 31.7 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.014 |
| Bond angles (degrees) | 1.44 |
| Ramachandran plot (%) | |
| Favored | 98.2 |
| Allowed | 99.8 |
| Molprobity Clashscore, all atoms | 4.7 |