5LQU

Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.007500
Spacegroup name	P 21 21 21
Unit cell lengths	56.154, 61.571, 130.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.850 - 1.800
R-factor	0.1646
Rwork	0.163
R-free	0.20520
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 (5.5.0088)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.850	44.850	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.102	0.033	0.660
Number of reflections	42837
<I/σ(I)>	14.28	32.92	2.9
Completeness [%]	99.7	97.2	98.2
Redundancy	7.07
CC(1/2)	0.998	0.999	0.780

Crystallization Conditions

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