5K0B

Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-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	2012-02-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 61
Unit cell lengths	222.095, 222.095, 123.085
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.085 - 2.360
R-factor	0.1567
Rwork	0.155
R-free	0.19500
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]	48.950		2.420
High resolution limit [Å]	2.360	10.550	2.360
Rmerge	0.187	0.038	2.009
Number of reflections	141537
<I/σ(I)>	11.09	46.07	1.19
Completeness [%]	99.9	98.6	99.9
Redundancy	10.4
CC(1/2)	0.997

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