5P98

rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide at 1.20A

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	2009-06-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.794, 53.911, 80.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.450 - 1.200
R-factor	0.145
Rwork	0.143
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE MODEL
RMSD bond length	0.023
RMSD bond angle	2.021
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.450	1.230
High resolution limit [Å]	1.200	1.200
Rmerge	0.099	1.054
Number of reflections	68265
<I/σ(I)>	13.88	1.9
Completeness [%]	99.2	93.3
Redundancy	6.87

Crystallization Conditions

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