4ZTN

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	2011-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	142.890, 139.180, 87.600
Unit cell angles	90.00, 125.28, 90.00

Refinement procedure

Resolution	37.449 - 2.230
R-factor	0.2097
Rwork	0.209
R-free	0.22430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.449	37.449	2.233
High resolution limit [Å]	2.225	10.258	2.225
Rmerge	0.049	0.020	0.483
Total number of observations	226139	2323	2306
Number of reflections	67699
<I/σ(I)>	14.2
Completeness [%]	99.0	97.3	99.3
Redundancy	3.3	3.3	3.4

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