5P96

rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A

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	49.870, 54.267, 81.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.720 - 1.400
R-factor	0.1125
Rwork	0.111
R-free	0.14660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	1.777
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0041)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.720	36.720	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.048	0.031	0.251
Rmeas	0.052	0.034	0.274
Total number of observations	302476
Number of reflections	43996	569	3127
<I/σ(I)>	23.75	42.12	6.49
Completeness [%]	99.7	97.4	97.1
Redundancy	6.88
CC(1/2)	0.999	0.999	0.963

Crystallization Conditions

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