6AUD
PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-21 |
| Detector | MACSCIENCE |
| Wavelength(s) | 0.999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 139.051, 66.065, 102.492 |
| Unit cell angles | 90.00, 98.06, 90.00 |
Refinement procedure
| Resolution | 28.119 - 2.015 |
| R-factor | 0.2043 |
| Rwork | 0.203 |
| R-free | 0.23310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r7r |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.593 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12-2829_final)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.063 | 0.036 | 0.555 |
| Number of reflections | 60464 | 6162 | 5993 |
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 3.6 | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5 |
