6UVC

Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	62.437, 71.496, 111.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 1.900
R-factor	0.184
Rwork	0.183
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.010
RMSD bond angle	0.890
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.060	0.029	0.850
Total number of observations	223691
Number of reflections	39075	4231	3450
<I/σ(I)>	17.5
Completeness [%]	97.4	99.2	88
Redundancy	5.7	6.1	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3 M ammonium sulphate, 0.1 M HEPES pH 6.5