3KPU

Crystal Structure of hPNMT in Complex AdoHcy and 4-quinolinol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-07
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.345, 94.345, 188.513
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.029 - 2.400
R-factor	0.23
Rwork	0.227
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hnn
RMSD bond length	0.007
RMSD bond angle	1.000
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]	35.030	35.030	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.151	0.047	0.436
Total number of observations		8248	9429
Number of reflections	31980
<I/σ(I)>	5.3	15.9	2.2
Completeness [%]	93.8	84.6	88.3
Redundancy	4.69	2.55	3.17

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