9CKC

Crystal structure of SMYD2 in complex with two PARP1 peptides

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	2017-07-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	142.792, 52.185, 144.916
Unit cell angles	90.00, 113.24, 90.00

Refinement procedure

Resolution	66.580 - 2.100
R-factor	0.1851
Rwork	0.184
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.718
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	133.160	2.137
High resolution limit [Å]	2.100	2.100
Rmerge	0.105	0.862
Rmeas	0.114
Rpim	0.042	0.505
Number of reflections	57685	51097
<I/σ(I)>	13.7	2.2
Completeness [%]	88.6	96.7
Redundancy	7.3
CC(1/2)	0.995	0.772

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, 0.6 mM AdoHcy