5LQK

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-02-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	C 2 2 21
Unit cell lengths	70.424, 85.384, 79.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.690 - 2.240
R-factor	0.2285
Rwork	0.226
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0041)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.690	42.690	2.300
High resolution limit [Å]	2.240	10.020	2.240
Rmerge	0.150	0.025	1.325
Number of reflections	9985
<I/σ(I)>	7.29	26.51	1.03
Completeness [%]	84.4	72	87.5
Redundancy	3.85
CC(1/2)	0.994	0.999	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	AMMONIUM SULPHATE, CHES, PH 9