5PA7

humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-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	57.185, 60.105, 147.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.204 - 2.120
R-factor	0.1954
Rwork	0.193
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.067
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]	46.610	2.220
High resolution limit [Å]	2.120	2.120
Rmerge	0.124	0.834
Rmeas	0.151	0.032
Total number of observations	194595
Number of reflections	29641	401
<I/σ(I)>	8.36	1.23
Completeness [%]	99.8	99.7
Redundancy	6.61	6.9
CC(1/2)	0.998	0.999

Crystallization Conditions

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