Table 1.
Statistics on data collection and structure refinement
| Binary complex (JNK1–pepJIP1) | Ternary complex (JNK1–pepJIP1–SP600125) | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.0000 | 1.1271 |
| Space group | P212121 | P212121 |
| Unit cell (a, b, c) (Å) | 62.40, 80.84, 83.74 | 61.69, 79.46, 82.86 |
| Resolution (Å) | 2.35 | 2.70 |
| Observations | 45 475 | 33 160 |
| Unique reflections | 16 980 | 10 605 |
| Completeness (%) | 91.9 (77.7) | 90.4 (73.5) |
| Average I/σ(I) | 25.43 (2.53) | 15.31 (2.30) |
| Rsym (%)a | 6.4 (29.7) | 7.8 (33.4) |
| Structure refinement | ||
| Resolution (Å) | 20.0–2.35 | 20.0–2.70 |
| Rcryst b (%) | 22.6 | 21.6 |
| Rfree c (%) | 24.5 | 24.1 |
| R.m.s.d.d | ||
| Bonds (Å) | 0.008 | 0.009 |
| Angles (deg) | 1.2 | 1.3 |
| Reflections (∣F∣>0σ) | 16 720 | 10 497 |
| Average B-factor (Å2) | ||
| JNK1 | 61.4 | 48.8 |
| PepJIP1 | 60.1 | 49.2 |
| SP600125 | — | 41.7 |
| Water |
57.8 |
28.8 |
| Values in parentheses are for the outer resolution shell. | ||
| a Rsym=∑h∑i∣Ih,i−〈Ih,i〉∣/∑h∑i∑h,i for the intensity (I) of i observations of reflection h. | ||
| b Rcryst=∑∣Fobs−Fcalc∣/∑∣Fobs∣, where Fobs and Fcalc are the observed and calculated structure factors, respectively. | ||
| c Rfree=R-factor calculated using 5% of the reflections data chosen randomly and omitted from the start of refinement. | ||
| d Root-mean-square deviations from ideal geometry. | ||