4TPM

Crystal structure of 2-(3-alkoxy-1-azetidinyl) quinolines as PDE10A Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	F 2 3
Unit cell lengths	253.878, 253.878, 253.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.920 - 2.770
R-factor	0.15219
Rwork	0.151
R-free	0.17896
RMSD bond length	0.006
RMSD bond angle	0.996
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall
Low resolution limit [Å]	29.920
High resolution limit [Å]	2.770
Number of reflections	34410
<I/σ(I)>	3.25
Completeness [%]	99.9
Redundancy	2.8

Crystallization Conditions

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