7O2A

X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15

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	2014-08-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	61.724, 66.191, 107.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.140 - 1.570
R-factor	0.1898
Rwork	0.189
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	previously solved inhouse structure
RMSD bond length	0.019
RMSD bond angle	1.968
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.140	1.650
High resolution limit [Å]	1.570	1.570
Number of reflections	61819	9866
<I/σ(I)>	13.8
Completeness [%]	99.5
Redundancy	6
CC(1/2)	0.993	0.726

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