3TL5
Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer
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] | 100 |
Detector technology | CCD |
Collection date | 2008-10-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 140.865, 67.012, 105.812 |
Unit cell angles | 90.00, 96.77, 90.00 |
Refinement procedure
Resolution | 61.673 - 2.788 |
R-factor | 0.2028 |
Rwork | 0.199 |
R-free | 0.26670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1e8x |
RMSD bond length | 0.013 |
RMSD bond angle | 2.195 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 105.074 | 20.000 | 3.000 |
High resolution limit [Å] | 2.783 | 6.190 | 2.783 |
Rmerge | 0.071 | 0.048 | 0.365 |
Number of reflections | 24244 | ||
<I/σ(I)> | 13.8 | ||
Completeness [%] | 97.5 | 99.5 | 83.3 |
Redundancy | 3.5 | 3.5 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG3350, 0.2 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |