8DKS

IRAK4 IN COMPLEX WITH COMPOUND #3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00002
Spacegroup name	I 2 2 2
Unit cell lengths	88.913, 119.487, 139.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.710 - 2.450
R-factor	0.21543
Rwork	0.214
R-free	0.26716
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.710	2.650
High resolution limit [Å]	2.450	2.450
Number of reflections	27682	26999
<I/σ(I)>	12	1.7
Completeness [%]	98.0	98.9
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The purified protein was used in crystallisation trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallisation conditions identified using literature data. Conditions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallisation, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.