1JQE

Crystal Structure Analysis of Human Histamine Methyltransferase (Ile105 Polymorphic Variant) Complexed with AdoHcy and Antimalarial Drug Quinacrine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-05-17
Detector	CUSTOM-MADE
Wavelength(s)	1.1000
Spacegroup name	P 6
Unit cell lengths	130.340, 130.340, 63.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.910
R-factor	0.199
Rwork	0.195
R-free	0.23900 *
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	0.008
RMSD bond angle	22.600 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.033	0.213
Total number of observations	202140 *
Number of reflections	44743 *	946 *
<I/σ(I)>	38.1	3
Completeness [%]	94.2	43.8
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	289	PEG 8000, sodium phosphate, citric acid, sodium chloride, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	20 (%)
2	1	reservoir	phosphate citrate	100 (mM)	pH4.2
3	1	reservoir		200 (mM)
4	1	drop	protein	15-20 (mg/ml)