3NZS
Structure-based Optimization of Pyrazolo -Pyrimidine and -Pyridine Inhibitors of PI3-Kinase
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Detector technology | CCD |
| Collection date | 2007-07-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 144.966, 67.965, 106.989 |
| Unit cell angles | 90.00, 95.57, 90.00 |
Refinement procedure
| Resolution | 19.973 - 2.750 |
| R-factor | 0.2115 |
| Rwork | 0.210 |
| R-free | 0.24260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.001 |
| RMSD bond angle | 0.499 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX (dev_392) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.750 |
| Rmerge | 0.048 |
| Number of reflections | 27142 |
| Completeness [%] | 99.3 |
| Redundancy | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5, vapor diffusion, hanging drop, temperature 289K |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5, vapor diffusion, hanging drop, temperature 289K |
