4C52

Crystal structure of Bcl-xL in complex with benzoylurea compound (39b)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Collection date	2008-01-11
Detector	RIGAKU
Spacegroup name	P 32 2 1
Unit cell lengths	63.814, 63.814, 132.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.481 - 2.049
R-factor	0.1618
Rwork	0.159
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1maz
RMSD bond length	0.008
RMSD bond angle	1.117
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.090	0.500
Number of reflections	20396
<I/σ(I)>	25	3.4
Completeness [%]	99.6	98.5
Redundancy	6.6	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		1.4 M (NH4)2SO4, 0.1 M MES PH 6.5, 25% (V/V) ETHYLENE GLYCOL