4MQ4

Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	P 43 21 2
Unit cell lengths	94.150, 94.150, 188.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.432 - 2.204
R-factor	0.1826
Rwork	0.181
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.443
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	38.432
High resolution limit [Å]	2.200
Number of reflections	43470
Completeness [%]	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1 M Na cacodylate pH 5.6, 0.17 M LiCl, 9% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K