Table 2.
Details of data collection and structure refinement
| OfHex1–berberine | OfHex1–SYSU-1 | |
|---|---|---|
| Space group | P3221 | P3221 |
| Unit-cell parameters | ||
| a (Å) | 107.821 | 107.983 |
| b (Å) | 107.821 | 107.983 |
| c (Å) | 175.098 | 175.529 |
| Wavelength (Å) | 0.97775 | 0.97853 |
| Temperature (K) | 100 | 100 |
| Resolution (Å) | 32.79–2.423 (2.51–2.423) | 19.46–2.207 (2.286–2.207) |
| Unique reflections | 41,233 (2260) | 57,623 (3959) |
| Observed reflections | 82,312 (4513) | 115,092 (7911) |
| Rmerge | 0.129 (0.4719) | 0.09773 (0.3229) |
| Average multiplicity | 2.0 (2.0) | 2.0 (2.0) |
| 〈I/σ(I)〉 | 21.55 (8.73) | 24.01 (9.84) |
| Completeness (%) | 90.62 (50.28) | 95.63 (66.59) |
| R/Rfree | 0.1787/0.2026 | 0.1713/0.1918 |
| Protein atoms | 4615 | 4615 |
| Water molecules | 230 | 517 |
| Other atoms | 67 | 65 |
| Root mean square deviation from ideal | ||
| Bond lengths (Å) | 0.003 | 0.003 |
| Bond angles (°) | 0.570 | 0.610 |
| Wilson B factor (Å2) | 35.06 | 28.21 |
| Average B factor (Å2) | 40.95 | 33.06 |
| Protein atoms | 40.37 | 31.77 |
| Water molecules | 41.41 | 40.54 |
| Ramachandran plot (%) | ||
| Favored | 96.49 | 97.54 |
| Allowed | 3.51 | 2.28 |
| Outliers | 0.00 | 0.18 |
| PDB code | 5Y0V | 5Y1B |