5PA0

humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-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	2011-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	50.103, 53.259, 81.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.612 - 1.260
R-factor	0.1285
Rwork	0.127
R-free	0.16040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_764)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	1.360
High resolution limit [Å]	1.260	1.260
Rmerge	0.082	0.636
Rmeas	0.091	0.030
Total number of observations	381283
Number of reflections	59332	773
<I/σ(I)>	11.86	1.87
Completeness [%]	100.0	99.9
Redundancy	6.45	6.25
CC(1/2)	0.999	0.999

Crystallization Conditions

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