8BR5

Discovery of IRAK4 Inhibitor 41

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	143.214, 141.199, 87.919
Unit cell angles	90.00, 124.46, 90.00

Refinement procedure

Resolution	90.583 - 2.700
Rwork	0.215
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house model
RMSD bond length	0.004
RMSD bond angle	1.253
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]	90.583	2.950
High resolution limit [Å]	2.700	2.700
Rmeas	0.094	0.523
Number of reflections	39488	9173
<I/σ(I)>	16.8	3.58
Completeness [%]	99.3
Redundancy	4.42
CC(1/2)	0.998	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	none