5I2R

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1cccc(c1)OC(F)(F)F)C=CC2=O)c3ccnn3c4ccccc4, micromolar IC50=0.019462

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	1970-01-31
Detector	PSI PILATUS 6M
Wavelength(s)	1
Spacegroup name	H 3
Unit cell lengths	135.809, 135.809, 234.864
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.440 - 2.500
R-factor	0.194
Rwork	0.191
R-free	0.25000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0035)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.680	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.111	0.619
Number of reflections	55869
<I/σ(I)>	8	1.27
Completeness [%]	99.9	99.9
Redundancy	3.7	3.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	none