6N8G

IRAK4 bound to benzoxazole compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-08-22
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	142.955, 141.927, 88.095
Unit cell angles	90.00, 124.58, 90.00

Refinement procedure

Resolution	90.600 - 2.000
R-factor	0.1767
Rwork	0.174
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.085
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.061	0.031	0.762
Rmeas	0.071	0.037	0.889
Rpim	0.036	0.019	0.455
Total number of observations	370550
Number of reflections	97136	9839	9653
<I/σ(I)>	9.6
Completeness [%]	100.0	100	100
Redundancy	3.8	3.8	3.8
CC(1/2)		0.998	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1.6-1.7 M Sodium Malonate, pH 7.0, 100-150 mM Sodium acetate, 10 mM DTT