8ATN

Discovery of IRAK4 Inhibitor 38

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	2021-10-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	I 2 2 2
Unit cell lengths	88.194, 118.899, 140.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.875 - 2.171
Rwork	0.238
R-free	0.30590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
RMSD bond length	0.014
RMSD bond angle	1.767
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]	49.880	2.300
High resolution limit [Å]	2.170	2.170
Rmeas	0.119
Number of reflections	39306	6285
<I/σ(I)>	13.77
Completeness [%]	99.9
Redundancy	13.75
CC(1/2)	0.999	0.767

Crystallization Conditions

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