Table 2.
Details of data collection and structure refinement.
| SmChiB-Berberine | |
|---|---|
| Space group | P 21 21 21 |
| Unit-cell parameters | |
| a, b, c (Å) | 56.09, 103.77, 186.51 |
| α, β, γ (°) | 90, 90, 90 |
| Wavelength (Å) | 0.9778 |
| Temperature (K) | 100 |
| Resolution (Å) | 29.78-1.94 (2.008-1.94) |
| Unique reflections | 81619 (7997) |
| Observed reflections | 991829 |
| Rmerge | 0.05 (0.152) |
| Average multiplicity | 7.0 (6.8) |
| Mean I/σI | 8.55 (2.1) |
| Completeness (%) | 99.87 (99.27) |
| R/Rfree | 0.163/0.195 |
| Protein residues | 992 |
| Water molecules | 740 |
| Other atoms | 84 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.012 |
| Bond angles (°) | 1.38 |
| Wilson B factor (Å2) | 27.44 |
| Average B factor (Å2) | 32.24 |
| Protein atoms | 31.30 |
| Water molecular | 33.40 |
| Ligand molecules | 80.50 |
| Ramachandran plot (%) | |
| Most favoured | 98 |
| Additionally allowed | 2 |
| Outliers | 0 |
| PDB code | 7C34 |