9DGB

Tetrahydroprotoberberine N-methyltransferase in complex with (S)-reticuline and SAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	104.033, 104.033, 82.704
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.582 - 1.600
Rwork	0.175
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.004
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.582	1.620
High resolution limit [Å]	1.600	1.600
Number of reflections	68219	2629
<I/σ(I)>	18.47	0.85
Completeness [%]	99.8	97.12
Redundancy	13.5	13.6
CC(1/2)	1.000	0.451

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	293	15 mM ammonium sulfate, 26% pentaerythritol ethoxylate (15/4 EO/OH), 0.1 M Tris-Cl, 0.5 mM (S)-reticuline, 0.5 mM SAM, 5% glycerol