6UVE

Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-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	2012-07-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	148.571, 148.571, 57.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.480 - 2.870
R-factor	0.215
Rwork	0.213
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.010
RMSD bond angle	1.050
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]	25.480	25.480	3.050
High resolution limit [Å]	2.870	8.570	2.870
Rmerge	0.294	0.049	1.746
Rmeas	0.305	0.051	1.813
Total number of observations	209623
Number of reflections	14966	659	2177
<I/σ(I)>	12.83	41.65	1.94
Completeness [%]	98.6	99.8	91.1
Redundancy	14.007	12.164	13.272
CC(1/2)	0.996	0.998	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.9 M trisodium citrate, 0.1 M MES pH 6.0, 5% (v/v) PEG400