9NA4

IRAK4 in Complex with Compound 18

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	88.880, 111.790, 140.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.490 - 2.330
R-factor	0.2271
Rwork	0.226
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.556
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.490	2.410
High resolution limit [Å]	2.330	2.330
Number of reflections	60240	5850
<I/σ(I)>	9.6
Completeness [%]	99.6
Redundancy	6.6
CC(1/2)	0.990	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	30% PEG 8000, 0.2 M calcium acetate, 0.1 M MES pH 6.0