3ZLN

Crystal structure of BCL-XL in complex with inhibitor (Compound 3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-10-25
Detector	RIGAKU RAXIS-IV
Spacegroup name	P 41 21 2
Unit cell lengths	65.911, 65.911, 115.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.682 - 2.288
R-factor	0.1864
Rwork	0.183
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ZK6 CHAIN A
RMSD bond length	0.007
RMSD bond angle	1.140
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.370
High resolution limit [Å]	2.290	2.290
Rmerge	0.130	0.500
Number of reflections	11658
<I/σ(I)>	8.95	2.75
Completeness [%]	96.8	93.2
Redundancy	3.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		1.8 M (NH4)2 SO4, 40 MM MG2 SO4, 10 MM TRIS PH 8.0