5AXP

Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97645
Spacegroup name	P 21 21 21
Unit cell lengths	49.753, 81.849, 159.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1785
Rwork	0.176
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.210
Data scaling software	SCALEPACK
Refinement software	REFMAC (refmac_5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.077	0.050	0.549
Rmeas	0.084	0.055	0.632
Rpim	0.032	0.022	0.300
Total number of observations	296940
Number of reflections	45993
<I/σ(I)>	13.2
Completeness [%]	95.0	99.8	58.6
Redundancy	6.5	6.4	3
CC(1/2)		0.997	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	277	100 mM HEPES pH 8.0, 100 mM mM magnesium chloride hexahydrate, 25.7% PEG 3350