4FA6
Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2006-10-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9395 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.437, 68.243, 106.171 |
| Unit cell angles | 90.00, 94.82, 90.00 |
Refinement procedure
| Resolution | 29.850 - 2.700 |
| R-factor | 0.2075 |
| Rwork | 0.205 |
| R-free | 0.25660 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.220 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.850 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.064 | 0.520 |
| <I/σ(I)> | 15.2 | 2 |
| Completeness [%] | 96.6 | 90.7 |
| Redundancy | 3.4 | 3.5 |
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 |
