9NA6

IRAK4 in Complex with Compound 34

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	2018-08-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	I 1 2 1
Unit cell lengths	86.737, 141.004, 110.424
Unit cell angles	90.00, 93.38, 90.00

Refinement procedure

Resolution	48.270 - 2.140
R-factor	0.2153
Rwork	0.214
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.532
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]	48.270	2.220
High resolution limit [Å]	2.140	2.140
Number of reflections	72166	6949
<I/σ(I)>	9.43
Completeness [%]	99.3
Redundancy	3.5
CC(1/2)	0.990	0.590

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