4YO6

Irak4-inhibitor co-structure

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	2010-07-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	142.710, 139.550, 87.620
Unit cell angles	90.00, 124.97, 90.00

Refinement procedure

Resolution	34.226 - 2.320
R-factor	0.1987
Rwork	0.197
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Refinement software	BUSTER-TNT (2.9.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.226	34.226	2.440
High resolution limit [Å]	2.315	7.320	2.320
Rmerge		0.026	0.481
Rmeas	0.078
Rpim	0.042	0.020	0.340
Total number of observations	204126	6417	30819
Number of reflections	60715
<I/σ(I)>	13.1	33.8	2.6
Completeness [%]	99.4	97.3	99.7
Redundancy	3.4	3.3	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	289	1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68