6GKZ

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	141.750, 203.430, 54.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.929 - 2.430
R-factor	0.1684
Rwork	0.165
R-free	0.24270
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.929	2.480
High resolution limit [Å]	2.400	2.400
Number of reflections	60299
<I/σ(I)>	17.7
Completeness [%]	99.7
Redundancy	18.4

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