4A1U

Crystal structure of alpha-beta-foldamer 2c in complex with Bcl-xL

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	2010-12-11
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	54.706, 54.706, 119.168
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.861 - 1.540
R-factor	0.172
Rwork	0.171
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fdl
RMSD bond length	0.010
RMSD bond angle	1.327
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER (FOR MR)
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.2_861))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.540	1.540
Rmerge	0.090	0.760
Number of reflections	30977
<I/σ(I)>	17.94	1.92
Completeness [%]	98.0	88.4
Redundancy	5.18	3.47

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		1.5 M AMMONIUM SULPHATE, 0.1 M TRIS PH 8.5, 12% (V/V) GLYCEROL