5K09

Crystal Structure of COMT in complex with a thiazole ligand

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	2012-03-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	P 1
Unit cell lengths	84.035, 138.418, 158.501
Unit cell angles	91.48, 97.19, 90.16

Refinement procedure

Resolution	48.836 - 2.700
R-factor	0.1683
Rwork	0.165
R-free	0.23560
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]	48.840		2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.086	0.023	0.839
Number of reflections	190265
<I/σ(I)>	7.98	28.64	1.02
Completeness [%]	95.7	92.6	94.7
Redundancy	1.69
CC(1/2)	0.993

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