3HQZ

Discovery of novel inhibitors of PDE10A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Rigaku FRE
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	H 3
Unit cell lengths	120.917, 120.917, 83.946
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.960 - 1.700
R-factor	0.201
Rwork	0.200
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o8h
RMSD bond length	0.012
RMSD bond angle	1.179
Data scaling software	d*TREK (8.0SSI)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.960	38.960	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.075	0.041	0.301
Total number of observations		29356	9610
Number of reflections	48897
<I/σ(I)>		29.3	3.1
Completeness [%]	97.1	100	77.1
Redundancy	5.05	5.66	2.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1
1