6P3O

Tetrahydroprotoberberine N-methyltransferase in complex with (S)-cis-N-methylstylopine and S-adenosylhomocysteine

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	2018-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	103.473, 103.473, 82.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.340 - 1.800
R-factor	0.18542
Rwork	0.184
R-free	0.20562
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kok
RMSD bond length	0.007
RMSD bond angle	1.337
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.340	1.850
High resolution limit [Å]	1.800	1.800
Rmeas	0.079
Number of reflections	57011	3533
<I/σ(I)>	17.84	2.42
Completeness [%]	99.9	100
Redundancy	13	13.4
CC(1/2)	0.999	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	298	Ammonium sulfate, pentaerythritol ethoxylate (15/4 EO/OH), Tris-Cl, stylopine, S-adenosyl methionine