5ARF

SMYD2 in complex with small molecule inhibitor compound-2

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	2013-02-06
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	130.493, 51.759, 69.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.590 - 1.920
R-factor	0.25958
Rwork	0.257
R-free	0.30052
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tg5
RMSD bond length	0.017
RMSD bond angle	1.986
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	2.030
High resolution limit [Å]	1.920	1.920
Rmerge	0.080	0.700
Number of reflections	36156
<I/σ(I)>	12.83	2.3
Completeness [%]	97.9	97.4
Redundancy	3.69

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		SMYD2 CO-CRYSTALLIZED WITH 2 MMOL SAM. RESERVOIR 23% PEG 3350, 100 MMOL HEPES PH 7.0. CO-COMPLEX WITH INHIBITOR FORMED BY SOAKING SMYD2-SAM CRYSTALS WITH 5 MILLIMOLAR COMPOUND-2 FOR 1 HOUR. CRYO WITH ADDITIONAL 20% GLYCEROL AND 1 MMOL COMPOUND-2.