4XS2

Irak4-inhibitor co-structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-15
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9769
Spacegroup name	C 1 2 1
Unit cell lengths	143.970, 139.990, 87.620
Unit cell angles	90.00, 125.47, 90.00

Refinement procedure

Resolution	31.470 - 2.730
R-factor	0.2651
Rwork	0.264
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nru
RMSD bond length	0.009
RMSD bond angle	0.970
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.067	0.035	0.449
Rmeas	0.081	0.042	0.551
Rpim	0.045	0.024	0.315
Total number of observations	107286
Number of reflections	36077
<I/σ(I)>	11.6
Completeness [%]	96.1	91.9	96.5
Redundancy	3	3	2.8
CC(1/2)		0.997	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	289	1.80 to 2.0 M Sodium Malonate pH 7.4, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68