8BR6

Discovery of IRAK4 Inhibitor 40

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 2 2 2
Unit cell lengths	87.725, 118.573, 138.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.303 - 2.167
Rwork	0.213
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
RMSD bond length	0.003
RMSD bond angle	1.220
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.303	2.300
High resolution limit [Å]	2.167	2.170
Rmeas	0.138
Number of reflections	38659	6104
<I/σ(I)>	10.85	1.71
Completeness [%]	99.7
Redundancy	5.01
CC(1/2)	0.998	0.651

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium acetate buffer pH 4.9, 2.13-2.145M sodium malonate