3WE4
Crystal structure of S6K1 kinase domain in complex with a pyrimidine derivative PF-4708671 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-1A |
| Synchrotron site | Photon Factory |
| Beamline | BL-1A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-29 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 70.930, 70.930, 146.861 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.465 - 1.995 |
| R-factor | 0.1774 |
| Rwork | 0.175 |
| R-free | 0.23070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a62 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.011 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 1.995 | 1.995 |
| Number of reflections | 26174 | |
| <I/σ(I)> | 13.3 | 2 |
| Completeness [%] | 99.3 | 100 |
| Redundancy | 9.5 | 9.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1M Tris-HCl, 3.7-3.9M sodium formate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
