6O9O

Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-27
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	61.433, 66.636, 107.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.614 - 1.586
R-factor	0.1737
Rwork	0.172
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.640	66.640	1.670
High resolution limit [Å]	1.586	5.020	1.590
Rmerge	0.071	0.037	0.572
Rmeas	0.077	0.040	0.632
Rpim	0.029	0.015	0.263
Number of reflections	60184	2094	8454
<I/σ(I)>	15
Completeness [%]	99.6	99.5	97.6
Redundancy	6.9	6.6	5.5
CC(1/2)	0.999	0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Libro 24 well sitting drop tray. Reservoir solution: 10% PEG 3350, 0.2M MgOAc Drops composed of 2ul protein + 2 ul reservoir. Frozen seed stock added to ensure nucleation. Crystals should grow overnight at 22C and fully mature within 3 days Apo crystals were soaked with inhibitor as follows: 1ul 100mM compound + 1ul well buffer Add 0.3ul to the drop Incubate at room temperature