3WF9
Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL38B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL38B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 121.546, 62.331, 79.923 |
| Unit cell angles | 90.00, 128.18, 90.00 |
Refinement procedure
| Resolution | 34.788 - 2.035 |
| R-factor | 0.2166 |
| Rwork | 0.214 |
| R-free | 0.26460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.039 |
| 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 | 2.080 |
| High resolution limit [Å] | 2.035 | 2.035 |
| Number of reflections | 29807 | |
| <I/σ(I)> | 9.6 | 2.3 |
| Completeness [%] | 98.6 | 97.8 |
| Redundancy | 4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1M Tris-HCl, 2.9M sodium formate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
