10AX

Crystal structure of human SMYD1 in complex with Sinefungin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.18049
Spacegroup name	I 4 2 2
Unit cell lengths	105.108, 105.108, 206.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.890 - 2.680
R-factor	0.21498
Rwork	0.211
R-free	0.28826
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.153
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.730
High resolution limit [Å]	2.680	7.270	2.680
Rmerge	0.155	0.052	0.929
Rmeas	0.163	0.055	0.975
Rpim	0.048	0.017	0.292
Number of reflections	16731	941	809
<I/σ(I)>	4.1
Completeness [%]	100.0	100	100
Redundancy	11.2	9.9	11
CC(1/2)	1.000	0.998	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	24 % (w/v) PEG 4000, 20 % (v/v) glycerol, 0.16 M magnesium chloride, 0.08 M Tris-HCl (pH 8.5)