7TWU

Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)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	CCD
Collection date	2021-09-16
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	93.754, 93.754, 188.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.369 - 2.100
R-factor	0.2026
Rwork	0.201
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mik
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.750	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.050	1.560
Number of reflections	49863	3995
<I/σ(I)>	24.1	2.2
Completeness [%]	100.0	99.9
Redundancy	14.2	14.8
CC(1/2)	1.000	0.830

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, 18 % PEG 6000