2G8N

Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-03-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.320, 94.320, 188.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.760 - 2.150
Rwork	0.201
R-free	0.24300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1hnn
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.780	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.049	0.402
Total number of observations		35700
Number of reflections	47217	4622
<I/σ(I)>	16.7	4.8
Completeness [%]	99.9	100
Redundancy	7.76	7.69

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	PEG6K, LiCl, cacodylate, pH 5.8, vapor diffusion, hanging drop, temperature 298K