6MOM

Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-21
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	138.290, 141.910, 87.890
Unit cell angles	90.00, 126.22, 90.00

Refinement procedure

Resolution	45.729 - 2.100
R-factor	0.1682
Rwork	0.167
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2NRU as per Morda
RMSD bond length	0.007
RMSD bond angle	0.921
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.729	45.729	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.090	0.028	0.433
Rmeas	0.097	0.030	0.470
Number of reflections	79032	916	5694
<I/σ(I)>	15.89	43.83	5.1
Completeness [%]	98.9	96.6	96.2
Redundancy	7.47	7.309	6.568
CC(1/2)	0.999	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	9.5 mg/ml IRAK4 (CID100300, Batch BOS047020B) in 20 mM Tris-HCl, pH 8.0, 1 mM DTT, with 1 mM BSI107659 (NCGC00371481) in DMSO, crystallization condition: Microlytic screen MCSG1, E10: 0.2 M ammonium tartrate dibasic, 20% PEG3350, cryoprotectant: 20% ethylene glycol with 1 mM compound, tray 286446 e10, puck: xvc2-1