5P97

rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A

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	2009-05-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	50.234, 53.978, 80.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.750 - 1.300
R-factor	0.1665
Rwork	0.165
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.375
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]	44.750	44.750	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.112	0.043	1.632
Rmeas	0.122	0.048	1.770
Total number of observations	370775
Number of reflections	54116	654	3972
<I/σ(I)>	10.72	27.89	1.41
Completeness [%]	99.6	91.2	100
Redundancy	6.85
CC(1/2)	0.997	0.995	0.538

Crystallization Conditions

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