5PA6

humanized rat COMT in complex with 7-(4-fluorophenyl)quinoxalin-5-ol

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	2011-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	50.743, 55.863, 78.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.660 - 1.290
R-factor	0.1712
Rwork	0.170
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.006
RMSD bond angle	1.247
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.570	1.400
High resolution limit [Å]	1.310	1.310
Rmerge	0.072	0.751
Rmeas	0.092	0.034
Total number of observations	342108
Number of reflections	55858	743
<I/σ(I)>	10.62	1.29
Completeness [%]	97.7	96.4
Redundancy	6.12	5.4
CC(1/2)	0.999	0.998

Crystallization Conditions

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