3KQV

Crystal Structure of hPNMT in Complex AdoHcy and Formanilide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.95667
Spacegroup name	P 43 21 2
Unit cell lengths	94.379, 94.379, 189.345
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.913 - 2.300
R-factor	0.186
Rwork	0.184
R-free	0.23000
Starting model (for MR)	1hnn
RMSD bond length	0.004
RMSD bond angle	0.856
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MIFit
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.055	0.025	0.281
Number of reflections	38736
<I/σ(I)>	12.4
Completeness [%]	99.6	97.2	99.7
Redundancy	8.4	9	7.8

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