4A1W

Crystal structure of alpha-beta foldamer 4c 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 315r
Spacegroup name	P 21 21 2
Unit cell lengths	80.213, 106.290, 100.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.027 - 2.497
R-factor	0.2004
Rwork	0.197
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fdl
RMSD bond length	0.008
RMSD bond angle	1.155
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.650
High resolution limit [Å]	2.500	2.500
Rmerge	0.180	0.920
Number of reflections	30333
<I/σ(I)>	14.99	2.17
Completeness [%]	99.3	96.3
Redundancy	6.55	5.55

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		25% (W/V) PEG 3350, 0.2 M LITHIUM SULFATE, 0.1 M HEPES PH 7.5.