5P9E

rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A

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	2009-06-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	49.861, 53.716, 80.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.450 - 1.500
R-factor	0.1658
Rwork	0.165
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.005
RMSD bond angle	0.934
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.450	40.450	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.056	0.033	0.191
Rmeas	0.063	0.038	0.215
Total number of observations	168277
Number of reflections	35264	434	2545
<I/σ(I)>	18.49	29.12	7.38
Completeness [%]	99.1	91.4	99
Redundancy	4.77
CC(1/2)	0.998	0.998	0.967

Crystallization Conditions

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