4ZTM

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	2010-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	141.930, 139.250, 87.770
Unit cell angles	90.00, 124.26, 90.00

Refinement procedure

Resolution	47.320 - 2.660
R-factor	0.195
Rwork	0.193
R-free	0.22590
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.9.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.321	47.321	2.810
High resolution limit [Å]	2.660	8.420	2.660
Rmerge		0.028	0.300
Rmeas	0.088
Rpim	0.048	0.018	0.257
Total number of observations	123255	4241	18291
Number of reflections	37506
<I/σ(I)>	13	27.3	3.8
Completeness [%]	93.2	92.3	96.6
Redundancy	3.3	3.5	3.2

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