2OBF

Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy (SAH)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-08-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.680, 94.680, 188.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.380 - 2.300
Rwork	0.217
R-free	0.26700
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 (9.4SSI)
Phasing software	CNS (1.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.990	34.990	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.049	0.021	0.494
Total number of observations		13299	12754
Number of reflections	38682
<I/σ(I)>	11.1	39.1	2
Completeness [%]	99.6	96.5	100
Redundancy	3.33	3.26	3.32

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	6% PEG6K, 0.25M LiCl, 0.1M cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K