3KPW

Crystal Structure of hPNMT in Complex AdoHcy and 1-Aminoisoquinoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-25
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.319, 94.319, 188.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.728 - 2.400
R-factor	0.215
Rwork	0.212
R-free	0.28400
Starting model (for MR)	1hnn
RMSD bond length	0.010
RMSD bond angle	1.244
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	MIFit
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.730	37.730	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.071	0.026	0.439
Total number of observations		22770	7956
Number of reflections	33323
<I/σ(I)>	12.1	34.5	1.6
Completeness [%]	97.7	96	90.1
Redundancy	5.38	6.43	2.61

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