1H1D

Catechol O-Methyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF NONIUS
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 32 2 1
Unit cell lengths	51.490, 51.490, 168.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.400 * - 2.000
R-factor	0.174
Rwork	0.174
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vid
RMSD bond length	0.008
RMSD bond angle	22.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.400 *	2.090
High resolution limit [Å]	2.000	2.020
Rmerge	0.113	0.483
Total number of observations	131542 *
Number of reflections	17663 *
<I/σ(I)>	9.2	2.2
Completeness [%]	98.9	95.3
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	5.5	293 *	Rodrigues, M.L., (2001) Acta Crystallogr.,Sect.D, D57, 906. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		0.5 (M)
2	1	reservoir	PEG6000	8-10 (%)
3	1	reservoir	MES	0.1 (M)	pH5.5-6.5