6MON

Crystal structure of human SMYD2 in complex with Nle-peptide inhibitor

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	2017-08-22
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 42
Unit cell lengths	153.728, 153.728, 53.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.243 - 2.711
R-factor	0.2112
Rwork	0.210
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kjk
RMSD bond length	0.006
RMSD bond angle	1.056
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	153.730	2.860
High resolution limit [Å]	2.710	2.710
Rmerge	0.098	1.052
Rpim	0.055	0.795
Number of reflections	34429	4982
<I/σ(I)>	11.9	1.4
Completeness [%]	99.9	100
Redundancy	4.2
CC(1/2)	0.998	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20.5% PEG 3350, 5.9% ethanol, 0.1M Tris pH 7.5