5P9P

humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-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	2011-01-27
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.722, 54.617, 81.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.420 - 1.120
R-factor	0.1438
Rwork	0.143
R-free	0.16360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.896
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.420	42.420	1.150
High resolution limit [Å]	1.120	5.020	1.120
Rmerge	0.066	0.033	0.835
Rmeas	0.072	0.036	0.942
Total number of observations	511614
Number of reflections	84554	1090	5677
<I/σ(I)>	13.09	42.39	1.63
Completeness [%]	99.0	99.6	91.2
Redundancy	6.05
CC(1/2)	0.999	0.999	0.668

Crystallization Conditions

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