2G72

Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-03-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.310, 94.310, 188.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.010 - 2.000
Rwork	0.226
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1hnn
RMSD bond length	0.008
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]	32.840	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.059	0.557
Total number of observations		64721
Number of reflections	58197	5662
<I/σ(I)>	17.5	4.6
Completeness [%]	99.8	99
Redundancy	11.71	11.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	293	PEG6K, LiCl, cacodylate, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K