3WF7
Crystal structure of S6K1 kinase domain in complex with a purine derivative 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95369 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 69.438, 69.438, 145.649 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.100 - 1.850 |
R-factor | 0.1755 |
Rwork | 0.173 |
R-free | 0.22400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.967 |
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 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 31350 | |
<I/σ(I)> | 26.3 | 1.9 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.6 | 9.7 |
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 |