6UVF

Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-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	2016-04-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	92.386, 104.650, 110.076
Unit cell angles	90.00, 110.99, 90.00

Refinement procedure

Resolution	47.520 - 2.240
R-factor	0.201
Rwork	0.200
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.010
RMSD bond angle	0.950
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]	47.520	47.520	2.380
High resolution limit [Å]	2.240	6.670	2.240
Rmerge	0.069	0.028	0.957
Rmeas	0.074	0.030	1.029
Total number of observations	699798
Number of reflections	93096	3625	14647
<I/σ(I)>	18.2	55.92	1.99
Completeness [%]	99.4	98.7	97.3
Redundancy	7.517	7.188	7.43
CC(1/2)	0.999	0.999	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.4 M ammonium sulfate, 0.1 M MES pH 6.0