8UCC

IRAK4 in complex with compound 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS EIGER X 1M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	88.632, 118.025, 140.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.990 - 1.800
R-factor	0.2099
Rwork	0.208
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.341
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.240	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	68053	3993
<I/σ(I)>	16.7
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.990	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	sodium malonate