7POT
PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-11-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97932 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.446, 64.324, 116.485 |
| Unit cell angles | 90.00, 102.20, 90.00 |
Refinement procedure
| Resolution | 49.360 - 2.391 |
| R-factor | 0.199 |
| Rwork | 0.196 |
| R-free | 0.25050 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Refinement software | BUSTER (2.11.7 (18-SEP-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.360 | 2.460 |
| High resolution limit [Å] | 2.390 | 2.390 |
| Rmerge | 0.060 | 1.116 |
| Number of reflections | 37372 | 1870 |
| <I/σ(I)> | 11.5 | 1.1 |
| Completeness [%] | 91.6 | 59.8 |
| Redundancy | 3.3 | 3.1 |
| CC(1/2) | 0.998 | 0.307 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Morpheus screen condition G2: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |
