6NEG

N191D, F205S mutant of scoulerine-9-O methyltransferase from Thalictrum flavum complexed with 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]	104.3
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	65.600, 84.240, 67.480
Unit cell angles	90.00, 96.23, 90.00

Refinement procedure

Resolution	52.476 - 1.950
R-factor	0.1749
Rwork	0.174
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3reo
RMSD bond length	0.009
RMSD bond angle	0.896
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]	84.240	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.072	0.577
Rmeas	0.078	0.622
Rpim	0.029	0.328
Number of reflections	51180	3604
<I/σ(I)>	15.3	3.3
Completeness [%]	96.3	96.5
Redundancy	6.9	7
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273.15	18% PEG 3,350 and 0.22 M AMSO4