5ARG

SMYD2 in complex with SGC probe BAY-598

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-21
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	52.343, 69.600, 131.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.720 - 1.990
R-factor	0.2322
Rwork	0.230
R-free	0.27318
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tg5
RMSD bond length	0.017
RMSD bond angle	2.033
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.610	2.110
High resolution limit [Å]	1.990	1.990
Rmerge	0.100	0.820
Number of reflections	33656
<I/σ(I)>	14.39	2.41
Completeness [%]	99.9	99.5
Redundancy	6.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	277	22% PEG 3350, 100 MMOL HEPES PH 7.0. CRYO BUFFER CONTAINS AN ADDTIONAL 20% GLYCEROL AND 1 MMOL LIGAND. OTHER CRYSTALISATION REMARKS:4 MILLIMOLAR COFACTOR SAM ADDED AND MIXTURE INCUBATED FOR 2 HOURS AT 4 DEGREE CELSIUS PRIOR TO CRYSTALLIZATION. CO- COMPLEX WITH BAY-598 FORMED BY SOAKING SMYD2-SAM CRYSTALS WITH 5 MILLIMOLAR LIGAND FOR 4 DAYS.