6TNS
PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-30 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.749, 64.582, 116.105 |
| Unit cell angles | 90.00, 103.10, 90.00 |
Refinement procedure
| Resolution | 27.150 - 2.400 |
| R-factor | 0.19 |
| Rwork | 0.187 |
| R-free | 0.24400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.030 | 2.441 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.054 | 0.515 |
| Number of reflections | 38357 | 1989 |
| <I/σ(I)> | 11.9 | 2 |
| Completeness [%] | 95.1 | 99.3 |
| Redundancy | 2.9 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Morpheus condition: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |
