5K75

IRAK4 in complex with Compound 1

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	2013-05-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	144.870, 141.620, 88.060
Unit cell angles	90.00, 125.92, 90.00

Refinement procedure

Resolution	45.180 - 2.030
R-factor	0.24
Rwork	0.239
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.860	45.180	2.140
High resolution limit [Å]	2.030	6.420	2.030
Rmerge	0.038	0.022	0.699
Number of reflections	89974
<I/σ(I)>	20.4
Completeness [%]	97.0	99.5	89.3
Redundancy	4.8	4.5	4.9
CC(1/2)	1.000

Crystallization Conditions

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