5K72

IRAK4 in complex with Compound 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	145.084, 140.968, 87.522
Unit cell angles	90.00, 125.77, 90.00

Refinement procedure

Resolution	58.860 - 2.220
R-factor	0.215
Rwork	0.215
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless (0.3.5)
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.480	70.480	2.570
High resolution limit [Å]	2.220	4.450	2.220
Rmerge	0.066	0.033	0.479
Rmeas	0.075
Rpim	0.036
Total number of observations	286999
Number of reflections	69626
<I/σ(I)>	12.9
Completeness [%]	99.6	98.3	99.9
Redundancy	4.1	4	4.2
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.5 M ammonium sulfate, 0.1 M Hepes pH 7.2