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