2ONY

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-09-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	93.960, 93.960, 188.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.580 - 2.600
Rwork	0.223
R-free	0.25800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1hnn
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.580	45.580	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.051	0.021	0.495
Total number of observations		16973	16451
Number of reflections	26667
<I/σ(I)>	14.3	45.6	2.2
Completeness [%]	99.9	99	100
Redundancy	6.17	5.89	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	8% PEG6K, 0.25M LiCl, 0.1M cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K