3KQW

Crystal Structure of hPNMT in Complex AdoHcy and 5-Chlorobenzimidazole

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	94.405, 94.405, 189.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.320 - 2.486
R-factor	0.197
Rwork	0.194
R-free	0.26200
Starting model (for MR)	1hnn
RMSD bond length	0.008
RMSD bond angle	1.134
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.143	0.067	0.585
Number of reflections	28974
<I/σ(I)>	6.5
Completeness [%]	93.6	96.9	62.5
Redundancy	7.3	8.4	3.5

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