8XV3

Crystal structure of the catalytic domain of human PDE10A complexed with (2-((4-(5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenoxy)methyl)quinolin-4-yl)(2,6-diazaspiro[3.3]heptan-2-yl)methanone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-20
Detector	RIGAKU HyPix-3000
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	49.321, 81.764, 158.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.850 - 2.300
Rwork	0.236
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bpi
RMSD bond length	0.002
RMSD bond angle	0.573
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX (Phenix1.16-3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.850	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.104	0.416
Number of reflections	29241	2824
<I/σ(I)>	7.7
Completeness [%]	99.7	99.8
Redundancy	4.5	3.5
CC(1/2)	0.994	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M Hepes (pH 7.5), 0.2 M MgCl2, 18% PEG 3350, 50 mM 2-mercaptoethanol