3KQO

Crystal Structure of hPNMT in Complex AdoHcy and 6-Chloropurine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-12
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.267, 94.267, 188.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.133 - 2.400
R-factor	0.222
Rwork	0.219
R-free	0.27900
Starting model (for MR)	1hnn
RMSD bond length	0.005
RMSD bond angle	0.899
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]	47.130	47.130	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.123	0.040	0.433
Total number of observations		14249	9598
Number of reflections	33145
<I/σ(I)>	6.7	18.4	2.1
Completeness [%]	97.1	96.6	89.3
Redundancy	5.17	3.94	3.18

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