5P9B

rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A

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	49.940, 53.644, 80.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.640 - 1.450
R-factor	0.1529
Rwork	0.151
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.025
RMSD bond angle	1.943
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]	44.640	44.640	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.113	0.039	0.942
Rmeas	0.123	0.042	1.085
Total number of observations	253778
Number of reflections	37851	520	2176
<I/σ(I)>	12.91	32.01	1.42
Completeness [%]	96.8	99.2	77
Redundancy	6.7
CC(1/2)	0.997	0.998	0.480

Crystallization Conditions

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