5PA4

humanized rat COMT in complex with 6-(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	2010-10-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.676, 54.204, 81.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.120 - 1.990
R-factor	0.2136
Rwork	0.211
R-free	0.26860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.415
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]	45.120	45.120	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.221	0.043	1.577
Rmeas	0.241	0.047	1.722
Total number of observations	99295
Number of reflections	15538	220	1124
<I/σ(I)>	6.89	24.01	1.13
Completeness [%]	99.0	98.7	99.8
Redundancy	6.39
CC(1/2)	0.991	0.998	0.497

Crystallization Conditions

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