6THW

IRAK4 in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	I 2 2 2
Unit cell lengths	87.470, 110.540, 142.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 2.440
R-factor	0.242
Rwork	0.241
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.010
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.230	2.680
High resolution limit [Å]	2.400	2.400
Rmerge	0.063	0.783
Rmeas	0.069	0.849
Rpim	0.028	0.326
Total number of observations	163566	8385
Number of reflections	27476	1267
<I/σ(I)>	10.5	3
Completeness [%]	99.9	99.8
Redundancy	8.1	8.4
CC(1/2)	0.999	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	AMS 0.1 M Hepes & Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl