6P7Z

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-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-10
Detector	RAYONIX MX-225
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	61.140, 66.179, 107.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.621 - 1.190
R-factor	0.1818
Rwork	0.181
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.15.2_3472))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.230
High resolution limit [Å]	1.190	2.560	1.190
Rmerge	0.070	0.043	0.460
Total number of observations	501496
Number of reflections	138790	14217	13396
<I/σ(I)>	9.2
Completeness [%]	99.0	97.5	96.8
Redundancy	3.6	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Sitting drop, room temp, reservoir is 20%PEG 3350, 0.2M MgOAc protein at 5mg/ml ratio to reservoir is 1:1, seed Soaking: 0.1ul of 200mM compound in DMSO added to drop for 72 hours before harvest