3WIZ

Crystal structure of Bcl-xL in complex with compound 10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976486
Spacegroup name	I 21 3
Unit cell lengths	152.661, 152.661, 152.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.450
R-factor	0.19774
Rwork	0.196
R-free	0.23849
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.008
RMSD bond angle	1.455
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.450	2.450
Number of reflections	21817
<I/σ(I)>	22.4	2
Completeness [%]	99.9	100
Redundancy	5.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M Na-K phosphate pH 6.5, 0.72M sodium malonate, 0.84% MEGA-8, VAPOR DIFFUSION, SITTING DROP, temperature 293K