3UI7

Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	95
Detector technology	CCD
Collection date	2007-11-07
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.539, 81.611, 158.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.290 - 2.280
R-factor	0.1971
Rwork	0.195
R-free	0.24010
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS ((VERSION December 6)
Data scaling software	autoPROC
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.290	2.283
High resolution limit [Å]	2.275	2.275
Rmerge	0.065	0.556
Number of reflections	30044
<I/σ(I)>	14	2.5
Completeness [%]	99.0	95.7
Redundancy	4.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	100mM Hepes, 16% PEG 3350, 25 mM MgCl2, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K