3KPY

Crystal Structure of hPNMT in Complex AdoHcy and 6-Chlorooxindole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-06
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	93.908, 93.908, 188.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.563 - 2.400
R-factor	0.209
Rwork	0.206
R-free	0.27100
Starting model (for MR)	1hnn
RMSD bond length	0.005
RMSD bond angle	0.867
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]	45.560	45.560	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.096	0.031	0.276
Total number of observations		9023	9547
Number of reflections	30511
<I/σ(I)>	8.6	24.9	3.8
Completeness [%]	90.2	85.5	75
Redundancy	4.91	2.8	3.85

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