5P9D

rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A

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	49.982, 53.958, 80.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.690 - 1.420
R-factor	0.217
Rwork	0.215
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	0.980
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]	42.510	42.510	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.106	0.040	0.924
Rmeas	0.121	0.045	1.079
Total number of observations	169036
Number of reflections	41034	536	2952
<I/σ(I)>	9.33	25.47	1.31
Completeness [%]	97.7	96.1	97.4
Redundancy	4.12
CC(1/2)	0.996	0.998	0.599

Crystallization Conditions

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