4ZTL

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	CCD
Collection date	2010-02-25
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	145.180, 139.390, 87.980
Unit cell angles	90.00, 125.93, 90.00

Refinement procedure

Resolution	28.310 - 2.390
R-factor	0.2259
Rwork	0.225
R-free	0.25080
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2nru
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.9.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.390	6.510	2.390
Rmerge	0.044	0.022	0.477
Total number of observations	180063
Number of reflections	54999
<I/σ(I)>	13.7		2.3
Completeness [%]	98.9	88.9	99.9
Redundancy	3.3	3.1	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