6ZAC
PI3K Delta in complex with [(dimethylamino)methyldihydrobenzoxazin2methoxypyridinyl]methanesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | DIAMOND |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.870, 64.650, 117.100 |
| Unit cell angles | 90.00, 103.15, 90.00 |
Refinement procedure
| Resolution | 42.970 - 2.150 |
| R-factor | 0.18 |
| Rwork | 0.178 |
| R-free | 0.21000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.900 | 2.210 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.048 | 0.750 |
| Number of reflections | 55761 | 14155 |
| <I/σ(I)> | 16 | 1.8 |
| Completeness [%] | 99.0 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.999 | 0.610 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | Morpheus condition: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |
