3WYK

Crystal structure of the catalytic domain of PDE10A complexed with 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	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-24
Wavelength(s)	0.97645
Spacegroup name	P 21 21 21
Unit cell lengths	49.696, 81.696, 161.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.490 - 2.500
R-factor	0.1988
Rwork	0.196
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.096
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (refmac_5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.146	0.041
Rmeas		0.045
Rpim		0.018	0.568
Number of reflections	24958
<I/σ(I)>	6
Completeness [%]	99.5	99.1	96.3
Redundancy	5.8	5.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.52	277	200mM magnesium chloride hexahydrate, 25.7% PEG3350, pH 7.52, vapor diffusion, hanging drop, temperature 277K