5PA3

humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-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	2011-07-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999800
Spacegroup name	P 21 21 21
Unit cell lengths	49.577, 53.503, 80.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.640 - 1.600
R-factor	0.1721
Rwork	0.170
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.016
RMSD bond angle	1.725
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0112)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.640	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.154	0.782
Rmeas	0.172	0.042
Total number of observations	188227
Number of reflections	29029	391
<I/σ(I)>	7.74	1.25
Completeness [%]	99.5	99.6
Redundancy	6.44	6.55
CC(1/2)	0.997	0.999

Crystallization Conditions

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