5P9T

humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-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	2010-04-23
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	49.733, 54.549, 81.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.300 - 1.240
R-factor	0.145
Rwork	0.143
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE MODEL
RMSD bond length	0.030
RMSD bond angle	2.359
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0062)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	1.270
High resolution limit [Å]	1.240	1.240
Rmerge	0.060	0.745
Number of reflections	61500
<I/σ(I)>	16.83	2.65
Completeness [%]	97.1	80.5
Redundancy	6.76

Crystallization Conditions

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