6P6G

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]	100
Detector technology	IMAGE PLATE
Collection date	2015-08-05
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.07805
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 - 1.590
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	PHENIX
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.640	1.710	1.670
High resolution limit [Å]	1.590	1.660	1.590
Rmerge	0.071	0.037	0.572
Rmeas	0.077	0.040	0.632
Rpim	0.029	0.015	0.263
Total number of observations	413998
Number of reflections	60184	100	8454
<I/σ(I)>	15
Completeness [%]	99.6		97.6
Redundancy	6.9		5.5
CC(1/2)	0.999	0.999	0.871

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