5ICF

Crystal structure of (S)-norcoclaurine 6-O-methyltransferase with S-adenosyl-L-homocysteine and sanguinarine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9798
Spacegroup name	P 21 21 2
Unit cell lengths	73.340, 109.090, 40.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 1.800
R-factor	0.1583
Rwork	0.156
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.900
High resolution limit [Å]	1.800	8.800	1.800
Rmerge	0.055	0.016	0.287
Number of reflections	31050
<I/σ(I)>	18.69	43.64	4.95
Completeness [%]	99.3	94.6	96.5
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	Peg3350, Sodium Citrate, Phosphate Citrate buffer