Table 1.
Data collection and refinement statistics
| hBCDIN3D_t | |
|---|---|
| Data collection | |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 48.14, 140.34, 86.42 |
| β (∘) | 105.44 |
| Wavelength (Å) | 0.98000 |
| Resolution (Å)a | 50–2.9 (3.03–2.92) |
| No. of measured reflections | 218 829 |
| No. of unique reflections | 23 888 |
| R sym a | 0.205 (2.190) |
| I/σIa | 8.3 (1.2) |
| CC 1/2 a | 0.996 (0.693) |
| Completeness (%)a | 99.8 (99.3) |
| Redundancya | 9.2 (9.0) |
| Refinement | |
| Resolution (Å) | 50–2.9 |
| No. reflections | 20 740 |
| R work/Rfree (%) | 21.19/27.03 |
| No. atoms | |
| Protein | 7482 |
| Ligand | 104 |
| Water | 7 |
| B-factors (Å2) | |
| Protein | 46.56 |
| Ligand | 29.36 |
| Water | 29.20 |
| Root-mean-square deviations (RMSDs) | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.86 |
aValues in parentheses are for the highest-resolution shell.