9NA3

IRAK4 in Complex with Compound 15

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	I 2 2 2
Unit cell lengths	87.670, 110.430, 140.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.090 - 2.100
R-factor	0.2452
Rwork	0.243
R-free	0.27690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.554
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]	49.090	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	39894	3889
<I/σ(I)>	15.61
Completeness [%]	99.6
Redundancy	13
CC(1/2)	1.000	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0