4QVX
Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-16 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 73.107, 90.955, 83.736 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.980 - 2.100 |
R-factor | 0.1942 |
Rwork | 0.191 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.837 |
Data reduction software | PROCESS |
Data scaling software | PROCESS |
Phasing software | MOLREP |
Refinement software | BUSTER-TNT (2.5.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.980 | 2.230 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 16571 | |
Completeness [%] | 99.8 | 99.76 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 290 | 10.73 uM compound in DMSO + 2.14 uM protein in 25 mM Tris, 0.1 M sodium chloride, 10% v/v glycerol, 1 mM DTT, pH 8.0 incubated overnight at 277K then concentrated to 12 mg/mL, 1:1 protein solution:reservoir solution (3 M sodium chloride, 0.1 M citric acid, pH 3.5) used in drop, VAPOR DIFFUSION, SITTING DROP, temperature 290K |