5P93

humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-02-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	49.939, 53.909, 80.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.880 - 1.240
R-factor	0.115
Rwork	0.114
R-free	0.13510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.558
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]	44.880	44.880	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.054	0.052	0.267
Rmeas	0.057	0.055	0.289
Total number of observations	572009
Number of reflections	61895	814	3961
<I/σ(I)>	25.58	43.61	7.72
Completeness [%]	98.6	99.4	86.4
Redundancy	9.24
CC(1/2)	0.999	0.997	0.964

Crystallization Conditions

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