7POR
PI3 kinase delta in complex with N-[2-(2-fluoro-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)pyridin-4-yl]-2-methoxy-5-(morpholin-4-yl)pyridine-3-sulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-17 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.965 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.000, 64.200, 115.460 |
| Unit cell angles | 90.00, 102.27, 90.00 |
Refinement procedure
| Resolution | 58.270 - 2.260 |
| R-factor | 0.19 |
| Rwork | 0.188 |
| R-free | 0.22190 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.870 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.7 (6-FEB-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.270 | 2.340 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 0.041 | 0.676 |
| Number of reflections | 47794 | 4664 |
| <I/σ(I)> | 14.5 | 1.6 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.5 | 3.5 |
| CC(1/2) | 0.999 | 0.609 |
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 |
