6O8U

Crystal structure of IRAK4 in complex with compound 23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	93
Detector technology	PIXEL
Collection date	2018-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	142.119, 140.511, 87.518
Unit cell angles	90.00, 123.97, 90.00

Refinement procedure

Resolution	35.000 - 1.800
R-factor	0.2321
Rwork	0.231
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.145
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	4.880	1.830
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.064	0.043	0.699
Rmeas	0.076	0.050	0.826
Rpim	0.039	0.026	0.434
Total number of observations	397651
Number of reflections	116955	6068	6252
<I/σ(I)>	9.5
Completeness [%]	89.2	91.6	96.2
Redundancy	3.4	3.6	3.4
CC(1/2)		0.996	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3