7QG3

IRAK4 in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	I 2 2 2
Unit cell lengths	87.330, 110.710, 142.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 2.110
R-factor	0.273
Rwork	0.272
R-free	0.30400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rfj
RMSD bond length	0.010
RMSD bond angle	1.210
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASES
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.370	2.190
High resolution limit [Å]	2.110	2.110
Rmerge	0.085
Rmeas	0.093
Rpim	0.037
Number of reflections	39631	3712
<I/σ(I)>	9.8	0.7
Completeness [%]	99.5	95.4
Redundancy	8.1	5.9
CC(1/2)	0.999	0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	2.7 M AMS 0.1 M Hepes pH 7.1-7.7