5P9A

rat catechol O-methyltransferase in complex with N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.91A

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	2009-09-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978200
Spacegroup name	P 21 21 21
Unit cell lengths	49.945, 53.653, 80.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.670 - 1.910
R-factor	0.2219
Rwork	0.219
R-free	0.28440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.9.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.670	44.670	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.178	0.032	0.870
Rmeas	0.209	0.038	1.043
Total number of observations	62671
Number of reflections	17632	238	1246
<I/σ(I)>	6.76	24.14	1.3
Completeness [%]	99.5	96	97.3
Redundancy	3.55
CC(1/2)	0.986	0.998	0.501

Crystallization Conditions

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