4AOF
Selective small molecule inhibitor discovered by chemoproteomic assay platform reveals regulation of Th17 cell differentiation by PI3Kgamma
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-12 |
| Detector | ADSC QUANTUM 4r |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.771, 68.047, 109.873 |
| Unit cell angles | 90.00, 94.61, 90.00 |
Refinement procedure
| Resolution | 109.760 - 3.300 |
| R-factor | 0.24195 |
| Rwork | 0.236 |
| R-free | 0.34582 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.272 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.070 | 3.480 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.190 | 0.900 |
| Number of reflections | 15062 | |
| <I/σ(I)> | 7.2 | 0.9 |
| Completeness [%] | 94.2 | 94.7 |
| Redundancy | 3 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.6 | 19% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M TRIS-HCL PH 7.6 |
