4MIK

Crystal Structure of hPNMT in Complex with bisubstrate inhibitor (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((2-(((7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl)amino)ethyl)thio)methyl)tetrahydrofuran-3,4-diol

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	2013-04-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	P 43 21 2
Unit cell lengths	94.664, 94.664, 188.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.617 - 1.951
Rwork	0.182
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.493
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1377))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.620	2.060
High resolution limit [Å]	1.950	1.950
Number of reflections	63010
<I/σ(I)>		1.7
Completeness [%]	99.8	98.7
Redundancy	25.6	24.7

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, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K