3WYL

Crystal structure of the catalytic domain of PDE10A complexed with 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-04
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	49.881, 81.833, 162.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.710 - 2.680
R-factor	0.2026
Rwork	0.200
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.146
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.680	7.320	2.700
Rmerge	0.118	0.059
Rmeas		0.066
Rpim		0.029	0.525
Number of reflections	18737
<I/σ(I)>	9.7
Completeness [%]	97.7	94.8	99.3
Redundancy	5	4.4	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.52	277	200 mM magnesium chloride hexahydrate, 27.4% PEG3350, pH 7.52, vapor diffusion, hanging drop, temperature 277K