5EDG

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(nc([nH]1)Cl)c2ccccc2)C4=NN(c3cccc(c3)OC(F)(F)F)C=CC4=O, micromolar IC50=0.029618

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.007500
Spacegroup name	H 3
Unit cell lengths	135.148, 135.148, 235.062
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.470 - 2.300
R-factor	0.2148
Rwork	0.212
R-free	0.26140
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.470		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.078	0.021	1.122
Rmeas	0.090	0.024	1.309
Total number of observations	276413
Number of reflections	70979	771	5209
<I/σ(I)>	13.06	52.68	1.28
Completeness [%]	99.9	96.6	99.8
Redundancy	3.89
CC(1/2)	0.998	0.999	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M HEPES/NaOH pH 7.5, 30% PEG550MME, 50mM MgCl2