5K03

Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine

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	2010-03-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	33.357, 59.670, 106.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.487 - 1.810
R-factor	0.2013
Rwork	0.199
R-free	0.25300
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]	39.710	39.710	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.123	0.038	1.472
Number of reflections	19947
<I/σ(I)>	7.9	22.08	1.06
Completeness [%]	97.4	91.8	98.5
Redundancy	4.1
CC(1/2)	0.995

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