8V2L

Crystal structure of IRAK4 kinase domain with compound 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	P 21 21 2
Unit cell lengths	84.735, 113.477, 134.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.850 - 2.430
R-factor	0.25522
Rwork	0.253
R-free	0.30246
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.368
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]	71.850	2.517
High resolution limit [Å]	2.430	2.430
Rmerge	0.169	0.895
Rmeas	0.189	0.998
Rpim	0.083	0.435
Number of reflections	49657	4925
<I/σ(I)>	7.88	2.14
Completeness [%]	99.7	99.94
Redundancy	4.9	5.1
CC(1/2)	0.992	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME