5K0N

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

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	77.023, 69.890, 104.102
Unit cell angles	90.00, 94.09, 90.00

Refinement procedure

Resolution	45.418 - 1.990
R-factor	0.1862
Rwork	0.184
R-free	0.23250
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]	47.190		2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.102	0.024	1.090
Number of reflections	75495
<I/σ(I)>	8.61	28.18	1.12
Completeness [%]	99.2	97.4	98.9
Redundancy	3.3
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