5PA2

humanized rat COMT in complex with 7-fluoro-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	2011-01-27
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.667, 54.435, 81.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.390 - 1.120
R-factor	0.1286
Rwork	0.127
R-free	0.15460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	1.974
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]	42.390	42.390	1.150
High resolution limit [Å]	1.120	5.010	1.120
Rmerge	0.059	0.032	0.702
Rmeas	0.065	0.035	0.795
Total number of observations	492458
Number of reflections	84077	1086	5432
<I/σ(I)>	13.96	49.23	1.55
Completeness [%]	98.6	99.5	87.3
Redundancy	5.86
CC(1/2)	0.999	0.998	0.705

Crystallization Conditions

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