5K0L

Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole

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	2012-04-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 1 21 1
Unit cell lengths	77.167, 69.963, 104.053
Unit cell angles	90.00, 94.18, 90.00

Refinement procedure

Resolution	45.444 - 2.020
R-factor	0.2002
Rwork	0.198
R-free	0.24910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.260		2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.138	0.037	1.293
Number of reflections	72132
<I/σ(I)>	6.52	19.71	1.03
Completeness [%]	98.4	95.6	97.9
Redundancy	3.25
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl