8TVM

IRAK4 in complex with compound 24

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	2020-12-18
Detector	DECTRIS EIGER X 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	136.380, 141.980, 87.780
Unit cell angles	90.00, 126.37, 90.00

Refinement procedure

Resolution	48.520 - 2.100
R-factor	0.2225
Rwork	0.221
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.876
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.100	2.100
Number of reflections	145187	23404
<I/σ(I)>	9.12
Completeness [%]	93.3
Redundancy	1.86
CC(1/2)	0.998	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Sodium Malonate