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 |