6P6K

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	CCD
Collection date	2015-08-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07805
Spacegroup name	P 21 21 21
Unit cell lengths	60.719, 66.038, 105.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.519 - 1.550
R-factor	0.1798
Rwork	0.178
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.038	10.000	1.556
High resolution limit [Å]	1.550	7.193	1.550
Rmerge	0.063	0.034	0.564
Rmeas	0.071	0.038	0.633
Rpim	0.030	0.016	0.281
Total number of observations	300533
Number of reflections	61152	641	593
<I/σ(I)>	14.6
Completeness [%]	98.0	89	96.1
Redundancy	4.9	4.3	5
CC(1/2)	0.998	0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	apo crystals : room temp, Linbro tray, hanging drop, 1+1, reservoir is 10% PEG 3350, 0.2M MgOAc seeding: scratch seed Soaks: 2ul of 200mM compound in DMSO mixed with 2x well solution (20% PEG3350, 0.4M MgOAc)