5K0F

Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-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	CCD
Collection date	2013-11-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	62.895, 70.096, 67.621
Unit cell angles	90.00, 106.92, 90.00

Refinement procedure

Resolution	47.541 - 1.810
R-factor	0.174
Rwork	0.172
R-free	0.20490
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]	47.541		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.098	0.029	1.846
Number of reflections	52148
<I/σ(I)>	12.11	41.18	0.97
Completeness [%]	99.8	98.9	99.5
Redundancy	6.48
CC(1/2)	0.999

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