6THZ

IRAK4 IN COMPLEX WITH inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97628
Spacegroup name	I 2 2 2
Unit cell lengths	85.930, 108.570, 142.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.670 - 2.380
R-factor	0.233
Rwork	0.231
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal starting model
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.760	2.390
High resolution limit [Å]	2.140	2.140
Rmerge	0.157	2.348
Rmeas	0.171	2.541
Rpim	0.066	0.965
Total number of observations	178649	26248
Number of reflections	37360	3872
<I/σ(I)>	17.4	0.8
Completeness [%]	99.9	100
Redundancy	7.9	8
CC(1/2)	0.998	0.431

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	22% PEG8K, 0.2 M NaAc 0.1 M Mes pH 6.4 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl