5PA5

humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one

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	2010-10-19
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.732, 54.387, 81.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.190 - 1.630
R-factor	0.1734
Rwork	0.171
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0081)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.190	45.190	1.670
High resolution limit [Å]	1.630	7.290	1.630
Rmerge	0.135	0.034	1.240
Rmeas	0.148	0.037	1.374
Total number of observations	180707
Number of reflections	28116	382	1979
<I/σ(I)>	9.66	31.36	1.26
Completeness [%]	99.5	98.5	95.7
Redundancy	6.43
CC(1/2)	0.997	0.998	0.552

Crystallization Conditions

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