5O83
Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-08-07 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.120, 63.990, 116.540 |
| Unit cell angles | 90.00, 102.89, 90.00 |
Refinement procedure
| Resolution | 58.100 - 2.900 |
| R-factor | 0.233 |
| Rwork | 0.230 |
| R-free | 0.27400 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 58.100 |
| High resolution limit [Å] | 2.900 |
| Number of reflections | 22803 |
| <I/σ(I)> | 9.7 |
| Completeness [%] | 99.0 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 290 | Equal volumes of reservoir solution (43.3 mM NaNO4, 43.3 mM AS, 43.3 mM Na2HPO4, 20%glycerol, 12% PEG4000, 0.1M imidazole pH6.8) were mixed with protein |
