5CCL

Crystal structure of SMYD3 with SAM and oxindole compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97907
Spacegroup name	P 21 21 21
Unit cell lengths	58.594, 65.232, 105.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.550 - 1.500
R-factor	0.1159
Rwork	0.113
R-free	0.16430
RMSD bond length	0.015
RMSD bond angle	1.732
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.550	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.069	0.048	0.226
Rmeas	0.077	0.053	0.253
Rpim	0.033	0.023	0.111
Total number of observations	312049
Number of reflections	62186
<I/σ(I)>	14.6
Completeness [%]	94.4	80.2	98.6
Redundancy	5	5	4.9
CC(1/2)		0.996	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.10 M Magnesium formate, 0.1M Tris 8.0, 14% w/v PEG 3350. Crystals of SMYD3-SAM were produced and compound was soaked into the pre-formed crystals