4TPP

2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-26
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	F 2 3
Unit cell lengths	253.216, 253.216, 253.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.731 - 2.650
R-factor	0.1697
Rwork	0.167
R-free	0.19770
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.731	50.000	2.740
High resolution limit [Å]	2.650	5.710	2.650
Rmerge		0.045	0.963
Total number of observations	511963
Number of reflections	38939
<I/σ(I)>	3.3
Completeness [%]	99.9	99.9	100
Redundancy	13.2	12.9	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	1.6M Ammonium Sulfate, 0.1M MES monohydrate, 10% v/v 1,4-Dioxane, pH 6.5