TABLE 1.
X-ray data collection and structure refinement statistics
| OfChtI-CAD·(GlcN)5 | OfChtI-CAD·(GlcN)6 | |
|---|---|---|
| Space group | P65 | P65 |
| Unit cell parameters | ||
| a = b (Å) | 94.222 | 94.219 |
| c (Å) | 122.43 | 122.366 |
| Wavelength (Å) | 0.97869 | 0.97930 |
| Temperature (K) | 100 | 100 |
| Resolution (Å) | 50–2.04 (2.08–2.04) | 50–2.0 (2.03–2.0) |
| Unique reflections | 39,003 | 41,613 |
| Observed reflections | 38,955 | 41,593 |
| Rmerge | 0.1 (0.37) | 0.11 (0.231) |
| Average multiplicity | 17.1 (17.1) | 13.9 (13.9) |
| 〈I/σ(I)〉 | 24.08 (11.76) | 18.67 (8.98) |
| Completeness (%) | 99 (100) | 100 (100) |
| R/Rfree | 0.1495/0.1676 | 0.1298/0.1572 |
| Protein atoms | 3086 | 3080 |
| Water molecules | 430 | 490 |
| Other atoms | 99 | 99 |
| Root mean square deviation from ideal | ||
| Bond lengths (Å) | 0.004 | 0.019 |
| Bond angles (degrees) | 0.87 | 1.66 |
| Wilson B factor (Å2) | 21.74 | 22.68 |
| Average B factor (Å2) | 33.40 | 24.8 |
| Protein atoms | 30.70 | 21.8 |
| Water molecules | 48.40 | 39.1 |
| Ramachandran plot (%) | ||
| Favored | 93.9 | 93.6 |
| Allowed | 6.1 | 6.4 |
| Outliers | 0 | 0 |
| PDB entry | 3WQV | 3WQW |