Table I.
Data Collection and Refinement Statistics
| Inhibitor | Staurosporin | Compound 1 | Compound 2 | Compound 3 | Compound 4 | Compound 5 |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 |
| Cell dimensions | ||||||
| a, b, c (Å) | 78.2, 78.2, 421.3 | 77.9, 77.9, 418.4 | 78.6, 78.6, 420.0 | 77.9, 77.9, 420.1 | 78.4, 78.4, 419.90 | 77.5, 77.5, 423.8 |
| Resolution (Å) | 2.11 (2.11–2.15) | 2.43 (2.43–2.56) | 2.62 (2.62–2.67) | 2.80 (2.80–2.85) | 2.36 (2.36–2.49) | 2.30 (2.30–2.34) |
| aRmerge | 0.082 (0.508) | 0.087 (0.437) | 0.064 (0.390) | 0.127 (0.413) | 0.068 (0.452) | 0.104 (0.410) |
| I/σI | 18.3 (2.2) | 10.2 (2.9) | 32.0 (6.8)b | 8.0 (3.1) | 11.6 (2.7) | 15.3 (2.4) |
| Completeness (%) | 92.7 (97.8) | 99.9 (100.0) | 99.1 (100.0) | 93.6 (94.5) | 94.7 (94.6) | 94.7 (96.5) |
| Redundancy | 4.0 (4.3) | 4.5 (4.7) | 9.1 (10.3) | 4.4 (4.6) | 4.7 (4.2) | 2.8 (2.9) |
| Refinement | ||||||
| No. reflections | 42333 | 29686 | 24197 | 18622 | 30722 | 33093 |
| Rwork/Rfree | 0.206/0.246 | 0.200/0.239 | 0.207/0.265 | 0.194/0.259 | 0.210/0.252 | 0.195/0.235 |
| Overall B-factors (Å2) | 53.1 | 52.4 | 62.9 | 75.9 | 50.6 | 49.9 |
| r.m.s. deviations | ||||||
| Bond length (Å) | 0.010 | 0.010 | 0.010 | 0.010 | 0.010 | 0.010 |
| Bond angles (°) | 1.06 | 1.16 | 1.18 | 1.20 | 1.23 | 1.19 |
Values in parentheses are for the highest resolution shell.
a
Rmerge = Σ|Ij - <Ij>|/Σ<Ij>.
b
I/σI is high for this dataset because the resolution was limited by the distance of the detector.