6O95

Structure of the IRAK4 kinase domain with compound 41

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	141.838, 140.615, 87.559
Unit cell angles	90.00, 123.71, 90.00

Refinement procedure

Resolution	72.840 - 1.770
R-factor	0.19
Rwork	0.188
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house
RMSD bond length	0.010
RMSD bond angle	1.310
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.840	1.860
High resolution limit [Å]	1.770	1.770
Rmerge	0.037	0.475
Number of reflections	138183	20270
<I/σ(I)>	17.2	2.4
Completeness [%]	99.5	100
Redundancy	3.7	3.7
CC(1/2)	0.999	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION			2.6-2.9 M Ammonium Sulfate, Hepes