5P9Y

humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one

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	2010-03-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.967, 54.212, 81.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.500 - 1.200
R-factor	0.1429
Rwork	0.141
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	1.935
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]	33.500	33.500	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.058	0.028	0.889
Rmeas	0.067	0.032	1.024
Total number of observations	286006
Number of reflections	68572	852	4973
<I/σ(I)>	11.99	37.38	1.66
Completeness [%]	97.9	93.7	97.5
Redundancy	4.17
CC(1/2)	0.999	0.999	0.656

Crystallization Conditions

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