8UCB

IRAK4 in complex with compound 8

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	2018-09-26
Detector	DECTRIS EIGER X 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	136.620, 140.850, 87.530
Unit cell angles	90.00, 125.70, 90.00

Refinement procedure

Resolution	48.310 - 1.850
R-factor	0.209
Rwork	0.207
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.756
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.960
High resolution limit [Å]	1.850	1.850
Number of reflections	205214	33434
<I/σ(I)>	7.78
Completeness [%]	89.6
Redundancy	1.92
CC(1/2)	0.997	0.573

Crystallization Conditions

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