3PRE
Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2007-05-12 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.541, 67.276, 106.529 |
| Unit cell angles | 90.00, 95.77, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.910 |
| R-factor | 0.23529 |
| Rwork | 0.232 |
| R-free | 0.29512 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.513 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 82643 | |
| <I/σ(I)> | 11.57 | 1.08 |
| Completeness [%] | 99.6 | 97.1 |
| Redundancy | 3.69 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.2 | 286 | 0.1M BIS-TRIS PROPANE, 0.2M (NH4)2SO4, 16-18% (W/V) PEG3350, 10% (V/V) ETHYLENE GLYCOL AND 10MM TCEP , pH 8.2, VAPOR DIFFUSION, temperature 286K |
