4J6I
Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97946 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.671, 67.161, 106.655 |
| Unit cell angles | 90.00, 95.43, 90.00 |
Refinement procedure
| Resolution | 19.850 - 2.900 |
| R-factor | 0.2077 |
| Rwork | 0.205 |
| R-free | 0.25080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.982 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1068) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.970 |
| High resolution limit [Å] | 2.870 | 6.180 | 2.870 |
| Rmerge | 0.055 | 0.024 | 0.446 |
| Number of reflections | 22879 | ||
| <I/σ(I)> | 12.5 | ||
| Completeness [%] | 97.5 | 99.7 | 81.6 |
| Redundancy | 3.6 | 3.6 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
