8BR7

Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	I 2 2 2
Unit cell lengths	87.258, 117.970, 139.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.768 - 2.119
Rwork	0.239
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
RMSD bond length	0.004
RMSD bond angle	1.239
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]	19.770	2.250
High resolution limit [Å]	2.119	2.120
Rmeas	0.115
Number of reflections	35635	5751
<I/σ(I)>	16.69	1.66
Completeness [%]	86.2
Redundancy	6.49
CC(1/2)	0.999	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M sodium acetate buffer at pH 4.9, 1.5-1.7M ammonium citrate and 0.02M hexaaminecobalt(III)chloride