5P92

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A

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	2010-02-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 21 21
Unit cell lengths	49.929, 54.207, 81.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.070 - 1.610
R-factor	0.1722
Rwork	0.170
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.019
RMSD bond angle	1.825
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]	45.070	45.070	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.052	0.043	0.134
Rmeas	0.057	0.048	0.155
Total number of observations	178861
Number of reflections	28907	393	1829
<I/σ(I)>	21.93	32.48	6.9
Completeness [%]	98.8	98.5	86
Redundancy	6.19
CC(1/2)	0.999	0.997	0.975

Crystallization Conditions

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