6NEH

N191D, F205S mutant of scoulerine 9-O-methyltransferase from Thalictrum flavum complexed with (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol and S-ADENOSYL-L-HOMOCYSTEINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	104
Detector technology	PIXEL
Collection date	2017-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.180763
Spacegroup name	P 1 21 1
Unit cell lengths	61.130, 77.740, 67.350
Unit cell angles	90.00, 91.85, 90.00

Refinement procedure

Resolution	61.098 - 1.520
R-factor	0.1571
Rwork	0.156
R-free	0.18180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Thalictrum Flavum Scoulerine 9-O-Methyltransferase N191D F205S
RMSD bond length	0.008
RMSD bond angle	1.145
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.740	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.056	0.449
Rmeas	0.066	0.527
Rpim	0.033	0.269
Number of reflections	93910	4697
<I/σ(I)>	12	2.5
Completeness [%]	97.2	98.9
Redundancy	3.7	3.7
CC(1/2)	0.998	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	18% PEG 3,350 and 0.22M AMSO4