9R9K

IRAK4 in complex with inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-20
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	142.321, 140.495, 88.401
Unit cell angles	90.00, 123.50, 90.00

Refinement procedure

Resolution	90.660 - 1.870
R-factor	0.2164
Rwork	0.215
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.660	2.120
High resolution limit [Å]	1.870	1.870
Rmerge	0.066	0.674
Number of reflections	81268	4063
<I/σ(I)>	13.8	2.1
Completeness [%]	99.5	35.6
Redundancy	4.1	3.5
CC(1/2)	0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	HEPES 0.1M pH 7.1, (NH4)2SO4 2.3M