3HQY

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	120.963, 120.963, 82.806
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.920 - 2.000
R-factor	0.161
Rwork	0.158
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o8h
RMSD bond length	0.014
RMSD bond angle	1.328
Data scaling software	d*TREK (8.0SSI)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.920	34.920	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.062	0.028	0.257
Total number of observations		17897	16591
Number of reflections	30572
<I/σ(I)>		41.9	5.5
Completeness [%]	100.0	100	100
Redundancy	5.61	5.78	5.31

Crystallization Conditions

crystal ID	method	pH	temperature	details
1
1