TABLE 1.
X-ray data collection and refinement statistics
Values in parentheses are for the highest resolution shell. r.m.s., root mean square; ALS, Advanced Light Source; AU, asymmetric unit.
| HER2·SYR127063 | EGFR·TAK-285 | |
|---|---|---|
| Data collection | ||
| X-ray source | ALS 5.0.3 | SPring-8 BL41XU |
| Wavelength (Å) | 1.0 | 1.0 |
| Space group | P212121 | P212121 |
| Unit cell dimensions (Å) | a = 48.7, b = 79.0, c = 152.7 | a = 46.8, b = 68.9, c = 104.6 |
| Resolution (Å) | 2.25 | 1.50 |
| Unique reflections | 28,773 | 53,697 |
| Redundancy | 3.9 | 5.0 |
| Completeness (%) | 99.5 (96.6) | 97.8 (99.2) |
| I/σ(I) | 15.1 (1.8) | 14.0 (2.4) |
| Rsyma | 0.080 (0.553) | 0.048 (0.583) |
| Refinement | ||
| No. molecules/AU | 2 | 1 |
| Reflections used | 27,014 | 50,707 |
| r.m.s. bonds (Å) | 0.010 | 0.010 |
| r.m.s. angles (°) | 1.270 | 1.240 |
| Average B value (Å2) | 31.6 | 25.7 |
| R valueb | 0.185 | 0.219 |
| Ramachandranc | ||
| Favored (%) | 545 (95.5) | 273 (96.5) |
| Allowed (%) | 23 (4.0) | 8 (2.8) |
| Outliers (%) | 3 (0.5) | 2 (0.7) |
a Rsym = ΣhΣj| I(h) − I(h)j|/ΣhΣj I(h) where I(h) is the mean intensity of symmetry-related reflections.
b R value = Σ‖Fobs| − |Fcalc‖/Σ|Fobs|. Rfree for 5% of reflections was excluded from refinement.
c As reported by Coot/Dynarama.