5K01

Crystal Structure of COMT in complex with 2,7-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	33.789, 59.788, 108.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.250 - 1.383
R-factor	0.1365
Rwork	0.134
R-free	0.17640
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]	40.090		1.420
High resolution limit [Å]	1.380	6.190	1.380
Rmerge	0.045	0.027	0.734
Number of reflections	44305
<I/σ(I)>	14.95	34.38	1.66
Completeness [%]	96.9	97.2	70.5
Redundancy	3.99
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