5P8W

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

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	2011-07-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 2 2 21
Unit cell lengths	94.931, 176.379, 119.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.636 - 2.030
R-factor	0.1695
Rwork	0.168
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	0.812
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2481)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.190	88.190	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.089	0.024	1.462
Rmeas	0.096	0.026	1.590
Total number of observations	439417
Number of reflections	64984	815	4760
<I/σ(I)>	14.06	57.38	1.27
Completeness [%]	99.9	98.7	99.9
Redundancy	6.76
CC(1/2)	0.999	0.999	0.558

Crystallization Conditions

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