9PST

IRAK4 in Complex with Compound 5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2018-06-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.542
Spacegroup name	I 1 2 1
Unit cell lengths	87.225, 140.962, 110.117
Unit cell angles	90.00, 93.22, 90.00

Refinement procedure

Resolution	30.970 - 2.120
R-factor	0.2132
Rwork	0.210
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.970	2.200
High resolution limit [Å]	2.120	2.120
Rmerge	0.117	0.940
Rmeas	0.136	1.106
Rpim	0.070	0.576
Number of reflections	75099	7471
<I/σ(I)>	9.81	1.32
Completeness [%]	99.7	99.44
Redundancy	3.8	3.6
CC(1/2)	0.997	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293.15	100 mM sodium acetate, 2.0M ammonium sulfate