4HEU

Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	F 2 3
Unit cell lengths	252.859, 252.859, 252.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.660 - 2.000
R-factor	0.18679
Rwork	0.186
R-free	0.19853
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.328
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP (9.2.10)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.660	2.052
High resolution limit [Å]	2.000	2.000
Number of reflections	89803
Completeness [%]	100.0	100

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, VAPOR DIFFUSION, HANGING DROP, temperature 277K