5K0J

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	62.849, 69.666, 67.502
Unit cell angles	90.00, 106.91, 90.00

Refinement procedure

Resolution	47.360 - 1.940
R-factor	0.1931
Rwork	0.191
R-free	0.23280
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]	47.360		1.990
High resolution limit [Å]	1.940	8.680	1.940
Rmerge	0.091	0.023	1.087
Number of reflections	41257
<I/σ(I)>	9.67	33.49	1.24
Completeness [%]	99.4	97.6	99.1
Redundancy	3.36
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