6TIA

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	2017-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	90.900, 140.570, 56.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.330 - 2.520
R-factor	0.218
Rwork	0.216
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal starting model
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.330	76.330	2.650
High resolution limit [Å]	2.520	7.960	2.520
Rmerge	0.079	0.040	0.743
Rmeas	0.086	0.044	0.809
Rpim	0.034	0.019	0.316
Total number of observations	148380	4603	23152
Number of reflections	23542	895	3601
<I/σ(I)>	16	37.8	2.4
Completeness [%]	93.7	99.1	100
Redundancy	6.3	5.1	6.4
CC(1/2)	0.998	0.997	0.872

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: 50mM HEPES pH 7.5, 300 mM NaCl, 0,02% OG, 1 mM TCEP, 10% Glycerol