4YS7

Co-crystal structure of 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline (compound 39) with PDE10A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	77
Detector technology	PIXEL
Collection date	2011-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97900
Spacegroup name	P 21 21 21
Unit cell lengths	49.975, 81.630, 160.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.502
R-factor	0.2381
Rwork	0.234
R-free	0.32050
RMSD bond length	0.014
RMSD bond angle	1.552
Phasing software	CNS
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.502
Number of reflections	21289
<I/σ(I)>	15.6
Completeness [%]	94.9
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	PEG3350, magnesium chloride