9CKG

Crystal structure of SMYD2 active site mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	I 4
Unit cell lengths	151.822, 151.822, 53.377
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.010 - 2.750
R-factor	0.1965
Rwork	0.194
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	107.350	3.162
High resolution limit [Å]	2.750	2.750
Rmerge	0.121	1.013
Rmeas	0.132
Rpim	0.053	0.455
Number of reflections	8636	8635
<I/σ(I)>	9.3	1.7
Completeness [%]	89.9
Redundancy	6.1
CC(1/2)	0.998	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% PEG3350, 100 mM Tris pH 7.5, 5% ethanol, 1 mM PARP1 peptide, and 0.6 mM AdoHcy