3HQW

Discovery of novel inhibitors of PDE10A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	H 3
Unit cell lengths	120.960, 120.960, 83.128
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.159
Rwork	0.157
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o8h
RMSD bond length	0.010
RMSD bond angle	1.186
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.061	0.027	0.573
Number of reflections	49482
<I/σ(I)>	22.977
Completeness [%]	99.0	99.5	87.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1