5K0C

Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-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	2012-02-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.999990
Spacegroup name	P 1 21 1
Unit cell lengths	63.141, 70.064, 67.762
Unit cell angles	90.00, 106.69, 90.00

Refinement procedure

Resolution	45.783 - 1.950
R-factor	0.1789
Rwork	0.176
R-free	0.23090
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]	47.610	47.610	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.121	0.038	0.953
Number of reflections	40935
<I/σ(I)>	7.34	21.05	1.14
Completeness [%]	97.5	93.6	98.2
Redundancy	3.12
CC(1/2)	0.989

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