5OQ4
PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00715 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 139.490, 67.360, 103.610 |
| Unit cell angles | 90.00, 96.94, 90.00 |
Refinement procedure
| Resolution | 61.000 - 2.700 |
| R-factor | 0.19981 |
| Rwork | 0.196 |
| R-free | 0.26422 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.980 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.000 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.062 | 0.490 |
| Rpim | 0.040 | 0.308 |
| Number of reflections | 24608 | 3581 |
| <I/σ(I)> | 12.6 | 2.4 |
| Completeness [%] | 97.0 | 92.9 |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.998 | 0.809 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 290.15 | 16% PEG 4000, 250mM (NH4)2SO4 and 100mM Tris pH7.5 |
