4YP8

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	2011-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	144.010, 138.190, 88.080
Unit cell angles	90.00, 124.72, 90.00

Refinement procedure

Resolution	47.270 - 2.641
R-factor	0.1934
Rwork	0.192
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.272	47.272	2.780
High resolution limit [Å]	2.641	8.350	2.641
Rmerge		0.043	0.447
Rmeas	0.084
Rpim	0.045	0.030	0.316
Total number of observations	136754	4195	21048
Number of reflections	41137
<I/σ(I)>	11.3	22.4	2.5
Completeness [%]	99.0	95.8	99.8
Redundancy	3.3	3.2	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