6WS1

Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-((((2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)propyl)amino)butanoic acid and AdoHcy (SAH)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97931
Spacegroup name	P 43 21 2
Unit cell lengths	93.886, 93.886, 188.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.476 - 2.760
R-factor	0.2288
Rwork	0.226
R-free	0.27420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mik
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.140	2.910
High resolution limit [Å]	2.760	2.760
Rmerge	0.100	3.300
Number of reflections	22471	3196
<I/σ(I)>	12.8	1
Completeness [%]	100.0	99.9
Redundancy	14	14.7
CC(1/2)	0.990	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	100 mM Sodium Cacodylate pH 5.5, 170 mM LiCl, 12 % PEG 6000