3WYM

Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)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	2014-07-18
Wavelength(s)	0.9700
Spacegroup name	P 21 21 21
Unit cell lengths	49.701, 81.707, 161.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.960 - 2.000
R-factor	0.1805
Rwork	0.179
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.172
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.111	0.032	0.917
Rmeas		0.035
Rpim		0.015	0.422
Number of reflections	45004
<I/σ(I)>	8
Completeness [%]	99.3	96.7	100
Redundancy	5.6	5.4	5.5

Crystallization Conditions

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