5P91

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A

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	2009-11-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	49.964, 53.762, 80.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.980 - 1.200
R-factor	0.1381
Rwork	0.137
R-free	0.16120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.727
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]	24.980	24.980	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.051	0.033	0.310
Rmeas	0.057	0.038	0.359
Total number of observations	339863
Number of reflections	68175	714	4915
<I/σ(I)>	17.58	32.62	4.72
Completeness [%]	99.0	80	98.5
Redundancy	4.99
CC(1/2)	0.999	0.998	0.911

Crystallization Conditions

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