5AXQ

Crystal structure of the catalytic domain of PDE10A complexed with highly potent and brain-penetrant PDE10A Inhibitor with 2-oxindole scaffold

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	2014-12-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97645
Spacegroup name	P 21 21 21
Unit cell lengths	49.685, 81.793, 159.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.770
R-factor	0.1725
Rwork	0.171
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.172
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	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.071	0.032
Rmeas	0.075	0.035
Rpim	0.031	0.013	0.467
Total number of observations	376638
Number of reflections	59305
<I/σ(I)>	11.5
Completeness [%]	92.4	99	91.4
Redundancy	6.4	6.7	6.1
CC(1/2)		0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	277	200 mM HEPES pH 7.4, 100 mM mM magnesium chloride hexahydrate, 27.4% PEG 3350