6GKY

Crystal structure of Coclaurine N-Methyltransferase (CNMT) bound to N-methylheliamine and SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.295, 95.957, 154.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.097 - 2.847
R-factor	0.219
Rwork	0.215
R-free	0.29540
RMSD bond length	0.002
RMSD bond angle	0.608
Data reduction software	XDS
Data scaling software	X-Area
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.020
High resolution limit [Å]	2.847	2.850
Number of reflections	17366
<I/σ(I)>	14.5
Completeness [%]	99.2
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.12 M Ethylene Glycol 0.1 M HEPES/MOPS (pH 7.4) 37.5 % MPD_PEG 1K/PEG 3350 and 1 mM AdoHcy