1JQD

Crystal Structure Analysis of Human Histamine Methyltransferase (Thr105 Polymorphic Variant) Complexed with AdoHcy and Histamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	1999-12-02
Detector	MARRESEARCH
Wavelength(s)	1.2000
Spacegroup name	P 6
Unit cell lengths	131.750, 131.750, 64.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.000 - 2.280
R-factor	0.211
Rwork	0.205
R-free	0.25700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	Partially refined 3.3A SeMet HNMT/AdoMet/Histamine structure solved by MAD phasing (crystal grown at pH 7.5).
RMSD bond length	0.007
RMSD bond angle	22.900 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.072 *	0.266
Total number of observations	215317 *
Number of reflections	27999 *	2582 *
<I/σ(I)>	25.2	10.5
Completeness [%]	98.9	89.8
Redundancy	7.7	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	289	PEG 6000, isopropanol, sodium citrate, glycerol, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	19 (%)
2	1	reservoir	isopropanol	19 (%)
3	1	reservoir	sodium citrate	95 (mM)	pH5.6
4	1	reservoir	glycerol	5 (%)
5	1	drop	protein	15-20 (mg/ml)