3KR1

Crystal Structure of hPNMT in Complex AdoHcy and 5-chloro-1H-benzo[d]imidazol-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-09-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.054, 94.054, 189.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.300 - 2.300
R-factor	0.219
Rwork	0.218
R-free	0.24900
Starting model (for MR)	1hnn
RMSD bond length	0.004
RMSD bond angle	0.881
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.300	42.300	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.050	0.024	0.429
Total number of observations		13850	13246
Number of reflections	38506
<I/σ(I)>	10.8	33.7	2.3
Completeness [%]	99.8	98.7	99.8
Redundancy	3.48	3.35	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