Table 1. Data collection and refinement statistics.
Numbers in parentheses indicate statistics for the outer resolution shell. trich, trichosurin.
| Apo-trich4.6 | Apo-trich8.2 | 2Nap-trich4.6 | 4Eth-trich4.6 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P21 | P43212 | P21 | P21 |
| Unit cell (Å) | 57.85, 44.58, 70.41 | 100.16, 100.16, 140.55 | 44.3, 100.4, 83.69 | 44.3, 100.4, 84.9 |
| 90°, 101.5°, 90° | 90°, 90°, 90° | 90°, 90.03°, 90° | 90°, 90.03°, 90° | |
| Wavelength (Å) | 1.54 | 1.54 | 0.89 | 0.89 |
| Resolution (Å) | 25–1.9 (1.97–1.90) | 20–2.5 (2.59–2.50) | 15–1.5 (1.6–1.5) | 30–1.5 (1.6–1.5) |
| Rmerge | 0.043 (0.192) | 0.085 (0.516) | 0.086 (0.321) | 0.072 (0.289) |
| I/σ(I) | 17.6 (6.6) | 33.9 (6.4) | 9.9 (4.9) | 11.6 (4.3) |
| Completeness (%) | 95.1 (88.9) | 100 (100) | 96.9 (88) | 98.6 (96) |
| Nobs | 108260 | 534113 | 284263 | 521056 |
| Nunique | 26645 | 25922 | 92603 | 116743 |
| Refinement | ||||
| Rwork (%) | 21.6 (31.1) | 22.0 (27.3) | 22.6 (30.9) | 22.7(33.3) |
| Rfree (%) | 24.9 (35.3) | 28.6 (36.9) | 24.0 (33.9) | 24.5 (33.9) |
| B (Å2) protein | 28.4 | 33.7 | 24.2 | 22.1 |
| B (Å2) solvent | 33.7 | 32.0 | 33.7 | 32.7 |
| B (Å2) ligand | 23.8 | 34.0 | ||
| Natoms | 2373 | 4883 | 5124 | 5248 |
| Rmsd statistics | ||||
| Bond length (Å) | 0.0052 | 0.0065 | 0.006 | 0.005 |
| Bond angle (°) | 1.26 | 1.20 | 1.24 | 1.20 |