3PS6
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 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2008-04-26 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 144.044, 67.488, 106.638 |
Unit cell angles | 90.00, 95.50, 90.00 |
Refinement procedure
Resolution | 44.760 - 2.600 |
R-factor | 0.2554 |
Rwork | 0.256 |
R-free | 0.25120 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.170 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.660 |
High resolution limit [Å] | 2.600 | 2.600 |
Number of reflections | 30853 | |
<I/σ(I)> | 27.29 | 1.6 |
Completeness [%] | 98.2 | 85.3 |
Redundancy | 3.6 | 2.7 |
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 |