5LR6

Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone

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	2016-08-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	70.983, 103.621, 78.409
Unit cell angles	90.00, 90.06, 90.00

Refinement procedure

Resolution	46.938 - 2.300
R-factor	0.2035
Rwork	0.196
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.940	46.940	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.108	0.046	1.018
Number of reflections	50076
<I/σ(I)>	7.51	20.86	1.33
Completeness [%]	99.3	98.7	99.6
Redundancy	3.36
CC(1/2)	0.995	0.997	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	AMMONIUM SULPHATE, CHES, PH 9