8Z8S

norbelladine 4'-O-methyltransferase S52M Y186F complexed with Mg and SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-04
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.03500
Spacegroup name	P 21 21 2
Unit cell lengths	80.588, 116.779, 50.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.280 - 1.940
R-factor	0.2401
Rwork	0.238
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.698
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.280	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.189	1.402
Number of reflections	65279	2334
<I/σ(I)>	7.2	2.2
Completeness [%]	98.6	98.2
Redundancy	7.5	8.1
CC(1/2)	0.973	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	23% (w/v) PEG 8000, 0.2M MgCl2, 0.1M Tris-HCl (pH 7.0)