9CKF

Crystal structure of SMYD2 secondary binding 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	2018-06-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	215.188, 52.909, 151.903
Unit cell angles	90.00, 134.75, 90.00

Refinement procedure

Resolution	53.940 - 2.500
R-factor	0.2229
Rwork	0.222
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.671
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	107.900	2.581
High resolution limit [Å]	2.500	2.500
Rmerge	0.150	1.225
Number of reflections	27973	1400
<I/σ(I)>	7.3	1.4
Completeness [%]	94.0
Redundancy	2.8
CC(1/2)	0.980	0.229

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% PEG 3350, 100 mM Tris-HCl 7.5, 5% ethanol, 1 mM PARP1 peptide, 0.6 mM AdoHcy