6TI8

IRAK4 IN COMPLEX WITH inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.072
Spacegroup name	P 21 21 2
Unit cell lengths	89.154, 110.532, 142.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.660 - 2.320
R-factor	0.25
Rwork	0.249
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal starting model
RMSD bond length	0.010
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.660	2.400
High resolution limit [Å]	2.320	2.320
Rmerge	0.105	1.728
Rmeas	0.114	1.887
Rpim	0.044	0.748
Number of reflections	61385	5969
<I/σ(I)>	11.1	1
Completeness [%]	99.7	99.6
Redundancy	6.6	6.2
CC(1/2)	0.998	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl