Table 1. Data and Refinement Statistics for S6K1 Bound to EM5/Staurosporine and FL772.
| EM5/Stu | FL772 | |
|---|---|---|
| resolution range (Å) | 49.03–2.527 (2.618–2.527) | 29.91–2.794 (2.893–2.794) |
| space group | P1211 | C2221 |
| unit cell | ||
| a (Å) | 78.515 | 62.13 |
| b (Å) | 62.882 | 126.371 |
| c (Å) | 86.718 | 110.571 |
| α (deg) | 90 | 90 |
| β (deg) | 94.02 | 90 |
| γ (deg) | 90 | 90 |
| total reflections | 110 916 | 47 648 |
| unique reflections | 28 440 (2745) | 10 829 (1028) |
| multiplicity | 3.9 (3.3) | 4.4 (4.2) |
| completeness (%) | 99.71 (97.10) | 97.06 (90.33) |
| mean I/σ(I) | 21.3 (4.1) | 15.0 (2.0) |
| Wilson B-factor | 43.06 | 51.11 |
| Rmeas (%) | 7.9 (40.7) | 8.9 (67.8) |
| Rwork (%) | 19.15 (23.61) | 20.63 (29.64) |
| Rfree (%) | 22.21 (26.70) | 23.01 (32.07) |
| no. of non-H atoms | 4240 | 2114 |
| protein | 4048 | 2040 |
| ligands | 110 | 47 |
| solvent | 82 | 27 |
| rms (bonds (Å)/angles (deg)) | 0.015/1.25 | 0.012/1.03 |
| Ramachandran (% favored/outliers) | 95.0/0 | 95.0/0 |
| average B-factor | 40.7 | 55.0 |
| protein | 40.6 | 55.0 |
| ligands | 43.8 | 65.0 |
| solvent | 37.3 | 38.8 |