6P3N

Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylmethionine

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	2017-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9800
Spacegroup name	P 32 2 1
Unit cell lengths	104.023, 104.023, 82.746
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.560 - 1.600
R-factor	0.17868
Rwork	0.178
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kok
RMSD bond length	0.007
RMSD bond angle	1.151
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]	39.560	1.640
High resolution limit [Å]	1.600	1.600
Rmeas	0.075	0.596
Number of reflections	68160	4736
<I/σ(I)>	11.59
Completeness [%]	98.9	94.1
Redundancy	5.4	5
CC(1/2)	0.998	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	S-adenosyl methionine, pentaerythritol ethoxylate (15/4 EO/OH), Glycerol, Ammonium sulfate, Tris-Cl