8DI4

Discovery of MK-8189, a highly potent and selective PDE10A inhibitor for the treatment of schizophrenia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	49.730, 81.360, 157.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.870 - 2.016
R-factor	0.2521
Rwork	0.250
R-free	0.29460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c2h
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	autoPROC (1.1.7)
Data scaling software	autoPROC (1.1.7)
Phasing software	autoBUSTER (1.1.7)
Refinement software	BUSTER (2.11.8 (16-JUL-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.875	2.051
High resolution limit [Å]	2.016	2.016
Rmerge	0.046	0.811
Rmeas	0.051	0.880
Number of reflections	41974	14248
<I/σ(I)>	19.6	2.2
Completeness [%]	97.3
Redundancy	6.4
CC(1/2)	1.000	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	18% PEG3350, 0.2M MgCl2, 10mM 2-Mercaptoethanol, 0.1M HEPES, pH7.0