4WWP
Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.013, 67.633, 105.981 |
| Unit cell angles | 90.00, 95.27, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.400 |
| R-factor | 0.213 |
| Rwork | 0.211 |
| R-free | 0.25200 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.133 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.160 | 2.400 |
| Rmerge | 0.057 | 0.046 | 0.667 |
| Total number of observations | 148533 | ||
| Number of reflections | 39103 | ||
| <I/σ(I)> | 17.3 | ||
| Completeness [%] | 98.6 | 96.5 | 96.5 |
| Redundancy | 3.8 | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | 21% PEG 3350, 100 mM Tris (pH 7.3), 250 mM ammonium sulfate, 1 mM dithiothreitol |
