2OPB

Structure of K57A hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-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	2006-03-22
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 43 21 2
Unit cell lengths	94.420, 94.420, 187.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.400 - 2.800
Rwork	0.236
R-free	0.27700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1hnn
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.770	66.770	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.114	0.066	0.528
Total number of observations		16102	15199
Number of reflections	21616
<I/σ(I)>	7.7	23	2
Completeness [%]	99.8	98.9	100
Redundancy	7.06	6.64	7.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	8% PEG6K, 0.25 M LiCl, 0.1 M cacodylate, pH 5.8, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	5.8	298	8% PEG6K, 0.25 M LiCl, 0.1 M cacodylate, pH 5.8, vapor diffusion, hanging drop, temperature 298K