4EHR

Crystal structure of Bcl-Xl complex with 4-(5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2(1h)-isoquinolinylcarbonyl)-n-((2-(trimethylsilyl)ethyl)sulfonyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-22
Detector	RAYONIX MX-225
Spacegroup name	P 42 21 2
Unit cell lengths	102.227, 102.227, 34.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.720 - 2.090
R-factor	0.2354
Rwork	0.233
R-free	0.28270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.160
High resolution limit [Å]	2.090	2.090
Rmerge	0.077	0.496
Number of reflections	11425
<I/σ(I)>	25.8	6
Completeness [%]	99.4	100
Redundancy	12.5	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1