5K0G

Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-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	62.657, 69.834, 67.372
Unit cell angles	90.00, 106.89, 90.00

Refinement procedure

Resolution	47.369 - 1.890
R-factor	0.1808
Rwork	0.179
R-free	0.21100
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]	47.370		1.940
High resolution limit [Å]	1.890	8.450	1.890
Rmerge	0.095	0.040	1.087
Number of reflections	44541
<I/σ(I)>	8.16	23	1.27
Completeness [%]	99.5	98.3	99.6
Redundancy	3.36
CC(1/2)	0.996

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