8XE5

norbelladine 4'-O-methyltransferase complexed with Mg, SAH, and 3,4-dihydroxybenzaldehyde

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	2022-06-14
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.04800
Spacegroup name	P 1 21 1
Unit cell lengths	64.328, 79.901, 91.286
Unit cell angles	90.00, 93.86, 90.00

Refinement procedure

Resolution	45.540 - 2.070
R-factor	0.1929
Rwork	0.191
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.529
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]	45.540	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.120	0.606
Number of reflections	107759	4364
<I/σ(I)>	8.5	2.2
Completeness [%]	99.8	99.9
Redundancy	4.2	4.3
CC(1/2)	0.989	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	17% (w/v) PEG 8000, 0.2M MgCl2, 0.1M Tris-HCl (pH 8.0)