6PAF

Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	295
Detector technology	CCD
Collection date	2015-08-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07805
Spacegroup name	P 21 21 21
Unit cell lengths	60.971, 65.991, 106.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.995 - 1.241
R-factor	0.1729
Rwork	0.172
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hi7
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.280
High resolution limit [Å]	1.240	2.670	1.240
Rmerge	0.072	0.054	0.417
Rmeas	0.081	0.061	0.468
Rpim	0.036	0.028	0.207
Total number of observations	571090
Number of reflections	118748	12396	10916
<I/σ(I)>	12.4
Completeness [%]	97.0	97.1	90.5
Redundancy	4.8	4.4	4.8
CC(1/2)		0.995	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Sitting Drop, Linbro tray, room temp, reservoir is 10% PEG 3350, 0.2M MgOAc , protein:reservoir is 1:1, streak seed soaking: 2ul 20%PEG 3350, 0.4M MgOAc added to 2ul protein, mix and add 0.3ul to drop, store at 295