3KQQ

Crystal Structure of hPNMT in Complex AdoHcy and 2-Hydroxynicotinic acid

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	93.992, 93.992, 188.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.402 - 2.500
R-factor	0.229
Rwork	0.225
R-free	0.30600
Starting model (for MR)	1hnn
RMSD bond length	0.007
RMSD bond angle	1.035
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]	38.400	38.400	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.117	0.026	0.429
Total number of observations		9497	11767
Number of reflections	26826
<I/σ(I)>	7.3	32	2.6
Completeness [%]	89.2	81	82.4
Redundancy	5.5	3.58	4.83

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