5EX0

Crystal structure of human SMYD3 in complex with a MAP3K2 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	53.598, 104.181, 117.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.660 - 2.700
R-factor	0.1803
Rwork	0.178
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mek
RMSD bond length	0.004
RMSD bond angle	0.798
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.111	0.041	0.732
Rmeas	0.121	0.045	0.800
Rpim	0.049	0.019	0.320
Total number of observations	113209
Number of reflections	18908
<I/σ(I)>	7.4
Completeness [%]	99.9	99.5	100
Redundancy	6	5.5	6.2
CC(1/2)		0.997	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	3.4M NaAC