7O2B

X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6

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	2014-03-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	62.024, 66.171, 107.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 2.030
Rwork	0.204
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	previous inhouse structures
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.700	2.150
High resolution limit [Å]	2.030	2.030
Number of reflections	29198	4630
<I/σ(I)>	10.2
Completeness [%]	99.4
Redundancy	5.4
CC(1/2)	0.995	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	8 % PEG 3350, 50 mM magnesium formate, 100 mM Tris pH 7.5