5P9S

humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-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	CCD
Collection date	2011-05-04
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	50.517, 50.517, 168.856
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.351 - 2.300
R-factor	0.2089
Rwork	0.206
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.121
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_728)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.290	56.290	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.165	0.040	2.161
Rmeas	0.170	0.041	2.231
Total number of observations	213890
Number of reflections	11761	173	829
<I/σ(I)>	14.57	45.61	1.37
Completeness [%]	99.5	97.7	98.6
Redundancy	18.19
CC(1/2)	0.999	0.999	0.769

Crystallization Conditions

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