6NEJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	106
Detector technology	CCD
Collection date	2017-04-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127085
Spacegroup name	P 1 21 1
Unit cell lengths	61.635, 70.775, 67.365
Unit cell angles	90.00, 94.35, 90.00

Refinement procedure

Resolution	47.159 - 1.600
R-factor	0.1833
Rwork	0.183
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Thalictrum Flavum scoulerine 9-O-methyltranserase N191D F205S
RMSD bond length	0.008
RMSD bond angle	1.076
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]	48.720	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.090	0.847
Rmeas	0.102	0.953
Rpim	0.034	0.322
Number of reflections	74066	3634
<I/σ(I)>	14.5	3.2
Completeness [%]	97.5	96.9
Redundancy	8.4	8.4
CC(1/2)	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	18% PEG 3350 and 0.22M AmSO4