6UVH

Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)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	2013-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	152.026, 65.931, 77.133
Unit cell angles	90.00, 98.71, 90.00

Refinement procedure

Resolution	30.260 - 2.190
R-factor	0.208
Rwork	0.207
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.260	30.260	2.320
High resolution limit [Å]	2.190	6.550	2.190
Rmerge	0.074	0.031	0.794
Rmeas	0.086	0.036	0.926
Total number of observations	143865
Number of reflections	38181	1525	5771
<I/σ(I)>	11.66	33.56	1.78
Completeness [%]	97.8	98.9	92.4
Redundancy	3.768	3.588	3.731
CC(1/2)	0.998	0.998	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3 M ammonium sulfate, 0.1 M Tris pH 7.0