5B4L

Crystal structure of the catalytic domain of human PDE10A complexed with 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-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	2014-08-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97645
Spacegroup name	P 21 21 21
Unit cell lengths	49.126, 81.537, 159.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.590 - 2.400
R-factor	0.23549
Rwork	0.233
R-free	0.28178
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wym
RMSD bond length	0.005
RMSD bond angle	1.013
Data reduction software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.590	2.440
High resolution limit [Å]	2.400	2.400
Number of reflections	26587
<I/σ(I)>	10
Completeness [%]	99.3
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.88	277	100 mM HEPES pH 7.88, 100 mM magnesium chloride hexahydrate, 25.7% PEG 3350