6UVG

Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)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	2015-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	92.593, 103.696, 111.124
Unit cell angles	90.00, 111.20, 90.00

Refinement procedure

Resolution	30.220 - 2.100
R-factor	0.206
Rwork	0.205
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.010
RMSD bond angle	0.930
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]	30.220	30.220	2.230
High resolution limit [Å]	2.100	6.280	2.100
Rmerge	0.075	0.021	1.615
Rmeas	0.088	0.025	1.879
Total number of observations	427930
Number of reflections	112996	4255	17895
<I/σ(I)>	11.52	42.91	0.94
Completeness [%]	98.6	96.4	97
Redundancy	3.787	3.689	3.75
CC(1/2)	0.999	0.999	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.7 M ammonium sulfate, 0.1 M MES pH 6.0