3R6T

Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.898, 55.991, 77.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.000 - 1.200
R-factor	0.1074
Rwork	0.106
R-free	0.12998
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	2.071
Data reduction software	XDS ((VERSION January 30)
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.6.0111)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.940	1.300
High resolution limit [Å]	1.200	1.200
Rmerge	0.067	0.237
Number of reflections	68624
<I/σ(I)>	13.27	5.3
Completeness [%]	97.2	93.9
Redundancy	4.83	4.32

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				VAPOR DIFFUSION, SITTING DROP