8V2F

Crystal structure of IRAK4 kinase domain with compound 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	142.870, 140.680, 89.020
Unit cell angles	90.00, 124.00, 90.00

Refinement procedure

Resolution	49.140 - 2.090
R-factor	0.17014
Rwork	0.168
R-free	0.20754
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.589
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.140	2.165
High resolution limit [Å]	2.090	2.090
Rmerge	0.139	1.170
Rmeas	0.151	1.265
Rpim	0.058	0.477
Number of reflections	85963	8596
<I/σ(I)>	13.07	2.35
Completeness [%]	99.9	99.95
Redundancy	6.8	7
CC(1/2)	0.997	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	1.8M ammonium citrate, 1.75mM compound (1.8% DMSO)