6ZIW

The IRAK3 Pseudokinase Domain Bound To ATPgammaS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	I 41 3 2
Unit cell lengths	190.450, 190.450, 190.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.890 - 2.180
R-factor	0.2177
Rwork	0.216
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bfn
RMSD bond length	0.009
RMSD bond angle	0.984
Data reduction software	xia2
Data scaling software	Aimless (7.0.078)
Phasing software	PHASER (7.0.078)
Refinement software	REFMAC (7.0.078)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.890	2.258
High resolution limit [Å]	2.180	2.180
Number of reflections	30909	2438
<I/σ(I)>	25.6	1.9
Completeness [%]	97.4	80.65
Redundancy	8	8
CC(1/2)	1.000	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	1 M lithium sulphate 0.5 M ammonium sulphate 0.1 M citrate pH 5.5