5K05

Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(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	2011-07-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 31 2 1
Unit cell lengths	64.680, 64.680, 220.996
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.335 - 2.140
R-factor	0.1821
Rwork	0.179
R-free	0.23510
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]	44.590		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.158	0.039	2.644
Number of reflections	32353
<I/σ(I)>	9.09	29.94	0.79
Completeness [%]	99.8	98	99.8
Redundancy	9.52
CC(1/2)	0.998

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