Table 1.
X-ray data and refinement statistics
| S6K1KD·PF4708671 | S6K1KD·F108 | S6K1KD·F109 | |
|---|---|---|---|
| Crystal parameters | |||
| Space group | P41212 | P41212 | P41212 |
| Cell dimensions | |||
| a, b, c (Å) | 70.9, 70.9, 146.9 | 69.2, 69.2, 143.2 | 69.1, 69.1, 145.0 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Data collection | |||
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 |
| Resolution (Å) | 36–2.00 (2.03–2.00) | 41–2.10 (2.14–2.10) | 35–2.03 (2.07–2.03) |
| No. of unique reflections | 26,174 | 20,923 | 22,671 |
| Mean redundancy | 9.5 (9.6) | 12.1 (12.4) | 13.7 (14.6) |
| Overall completeness (%) | 99.3 (100.0) | 98.9 (98.2) | 96.5 (98.9) |
| R sym (%) | 12.0 (>100.0) | 8.1 (>100.0) | 4.7 (>100.0) |
| Mean I/σ | 13.3 (2.0) | 30.0 (2.0) | 43.1 (2.3) |
| Refinement residuals | |||
| R free (%) | 23.1 | 23.3 | 26.5 |
| R work (%) | 17.5 | 17.5 | 19.5 |
| Model quality | |||
| RMSD bond lengths (Å) | 0.007 | 0.008 | 0.008 |
| RMSD bond angles (°) | 1.011 | 1.054 | 1.058 |
| Mean protein B-factor (Å2) | 50.8 | 49.9 | 64.4 |
| Mean water B-factor (Å2) | 55.0 | 49.6 | 55.7 |
| Mean ligand B-factor (Å2) | 39.7 | 37.8 | 50.2 |
| Model contents | |||
| Protomers in ASU | 1 | 1 | 1 |
| No. of protein atoms | 2,286 | 2,220 | 2,221 |
| No. of water molecules | 183 | 110 | 59 |
| No. of ligand atoms | 28 | 24 | 24 |
| PDB accession code | 3WE4 | 3WF5 | 3WF6 |
| S6K1KD·F179 | S6K1KD·F176 | S6K1KD·F177 | |
|---|---|---|---|
| Crystal parameters | |||
| Space group | P41212 | C2 | C2 |
| Cell dimensions | |||
| a, b, c (Å) | 69.4, 69.4, 145.7 | 121.7, 62.5, 80.0 | 121.5, 62.3, 79.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 128.0, 90 | 90, 128.2, 90 |
| Data collection | |||
| Wavelength (Å) | 0.9537 | 0.9537 | 1.0000 |
| Resolution (Å) | 49–1.85 (1.88–1.85) | 40–1.97 (2.00–1.97) | 35–2.04 (2.08–2.04) |
| No. of unique reflections | 31,350 | 33,311 | 29,807 |
| Mean redundancy | 9.6 (9.7) | 3.8 (3.3) | 4.0 (3.8) |
| Overall completeness (%) | 100.0 (100.0) | 98.8 (77.0) | 98.6 (97.8) |
| R sym (%) | 8.1 (>100.0) | 13.9 (66.2) | 14.1 (70.8) |
| Mean I/σ | 26.3 (1.9) | 8.9 (2.1) | 9.6 (2.3) |
| Refinement residuals | |||
| R free (%) | 22.4 | 24.1 | 26.5 |
| R work (%) | 17.3 | 20.1 | 21.4 |
| Model quality | |||
| RMSD bond lengths (Å) | 0.007 | 0.007 | 0.008 |
| RMSD bond angles (°) | 0.967 | 0.991 | 1.039 |
| Mean protein B-factor (Å2) | 42.7 | 29.9 | 31.6 |
| Mean water B-factor (Å2) | 49.5 | 41.8 | 39.1 |
| Mean ligand B-factor (Å2) | 43.2 | 31.4 | 30.4 |
| Model contents | |||
| Protomers in ASU | 1 | 1 | 1 |
| No. of protein atoms | 2,309 | 2,295 | 2,295 |
| No. of water molecules | 226 | 321 | 289 |
| No. of ligand atoms | 28 | 32 | 33 |
| PDB accession code | 3WF7 | 3WF8 | 3WF9 |