3KQP

Crystal Structure of hPNMT in Complex AdoHcy and 6-Aminoquinoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-06
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	93.568, 93.568, 188.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 2.400
R-factor	0.235
Rwork	0.231
R-free	0.30200
Starting model (for MR)	1hnn
RMSD bond length	0.006
RMSD bond angle	0.935
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]	45.410	45.410	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.138	0.053	0.338
Total number of observations		5425	9578
Number of reflections	30322
<I/σ(I)>	6.2	13.2	2.9
Completeness [%]	90.3	68	82.9
Redundancy	4.99	2.09	3.53

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