3OXF

Human lysine methyltransferase Smyd3 in complex with AdoHcy (Form I)

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	2010-02-04
Detector	RAYONIX MX225HE
Wavelength(s)	0.99985
Spacegroup name	P 1 21 1
Unit cell lengths	57.991, 117.990, 82.808
Unit cell angles	90.00, 91.78, 90.00

Refinement procedure

Resolution	50.000 - 2.820
R-factor	0.2132
Rwork	0.211
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mek
RMSD bond length	0.007
RMSD bond angle	1.065
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.122	0.072	0.339
Rmeas	0.122
Total number of observations	86956
Number of reflections	26338
<I/σ(I)>	7.6
Completeness [%]	97.9	97	94.4
Redundancy	3.3	3.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	14.4% PEG 8000, 20% glycerol, 160mM calcium acetate, and 80mM sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K