9DGD

Tetrahydroprotoberberine N-methyltransferase in complex with boldine and SAH

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	104.020, 104.020, 82.597
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.544 - 1.800
Rwork	0.168
R-free	0.18690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.416
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]	39.544	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	48088	2661
<I/σ(I)>	14.84	1.14
Completeness [%]	99.9	100
Redundancy	12.9	11.5
CC(1/2)	1.000	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	293	26% pentaerythritol ethoxylate, 15 mM ammonium sulfate, 0.1M Tris-Cl, 0.5 mM boldine, 0.5 mM SAM, 5% glycerol