5P9Z

humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-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	CCD
Collection date	2010-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	50.094, 54.411, 80.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.210 - 1.600
R-factor	0.2053
Rwork	0.203
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.901
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.210	27.210	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.052	0.022	0.209
Rmeas	0.058	0.024	0.225
Total number of observations	179052
Number of reflections	28335	340	2179
<I/σ(I)>	21.64	40.36	6.97
Completeness [%]	94.7	83.5	100
Redundancy	6.32
CC(1/2)	0.998	0.999	0.983

Crystallization Conditions

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