3ML8
Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2010-01-01 |
| Detector | MAR CCD 225 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 144.237, 67.388, 106.875 |
| Unit cell angles | 90.00, 95.12, 90.00 |
Refinement procedure
| Resolution | 37.540 - 2.700 |
| R-factor | 0.25 |
| Rwork | 0.246 |
| R-free | 0.32400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.100 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNX |
| Refinement software | CNX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.050 | 0.556 |
| Number of reflections | 28363 | |
| <I/σ(I)> | 22.9 | 2.3 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 286 | [Protein] : [Compound] = 1:10 Hanging drop: 2.5ul protein + 2.5ul well @ 13 C Well solution: 0.1M Bis-Tris propane, pH8.2, 0.2M (NH4)2SO4, 16-18% (w/v) PEG3350, 10% (v/v) Ethylene Glycol and 10mM TCEP, pH7.0 , VAPOR DIFFUSION, HANGING DROP, temperature 286K |
