3QPN

Structure of PDE10-inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	120.672, 120.672, 82.647
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.430 - 2.000
R-factor	0.2165
Rwork	0.214
R-free	0.24010
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.433
Data scaling software	d*TREK (8.0SSI)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.000	38.430	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.155	0.108	0.297
Total number of observations		12179	11567
Number of reflections	30265
<I/σ(I)>	5.5	12	2.3
Completeness [%]	99.8	98.7	100
Redundancy	3.74	3.57	3.76

Crystallization Conditions

crystal ID	method	pH	temperature	details
1