8TVN

IRAK4 in complex with compound 23

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	P 1 21 1
Unit cell lengths	74.920, 94.180, 98.920
Unit cell angles	90.00, 108.47, 90.00

Refinement procedure

Resolution	47.090 - 1.950
R-factor	0.2079
Rwork	0.206
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.422
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	2.070
High resolution limit [Å]	1.950	1.950
Number of reflections	180277	29255
<I/σ(I)>	10.58
Completeness [%]	96.3
Redundancy	1.81
CC(1/2)	0.999	0.558

Crystallization Conditions

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