8ZFW

norbelladine 4'-O-methyltransferase S52T Y186F complexed with Mg and SAH

This is a non-PDB format compatible entry.

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	80.501, 116.587, 50.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.210 - 2.180
R-factor	0.1784
Rwork	0.175
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.673
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]	47.210	2.250
High resolution limit [Å]	2.180	2.180
Rmerge	0.088	0.943
Number of reflections	47598	2153
<I/σ(I)>	17	2.3
Completeness [%]	100.0	100
Redundancy	8.2	8.6
CC(1/2)	0.999	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	12% (w/v) PEG 8000, 0.2M MgCl2, 0.1M Tris-HCl (pH 9.0)