6TNR
PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide
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 | 141.661, 64.723, 116.306 |
| Unit cell angles | 90.00, 103.10, 90.00 |
Refinement procedure
| Resolution | 38.000 - 1.900 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.20900 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.930 |
| 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] | 65.932 | 1.934 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.032 | 0.466 |
| Number of reflections | 79769 | 3958 |
| <I/σ(I)> | 16.6 | 2 |
| Completeness [%] | 98.7 | 99.6 |
| Redundancy | 3 | 3.1 |
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 |
