6NEI

Scoulerine 9-O-methyltransferase from Thalictrum flavum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	103.5
Detector technology	PIXEL
Collection date	2018-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946 A
Spacegroup name	P 21 21 21
Unit cell lengths	65.628, 92.439, 135.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.789 - 1.850
R-factor	0.1782
Rwork	0.176
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Thalictrum flavum scoulerine-9-O-methyltransferase N191D F205S
RMSD bond length	0.018
RMSD bond angle	1.555
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.140	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.063	0.787
Rmeas	0.072	0.888
Rpim	0.033	0.404
Number of reflections	91181	10145
<I/σ(I)>	12	2.2
Completeness [%]	99.0	99.5
Redundancy	4.5	4.6
CC(1/2)	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	18% PEG3350, 0.2 M ammonium sulfate