5EDI

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(n1nc(nc1c(c2)C)CCc3nc(nn3C)N4CCCC4)C)Cl, micromolar IC50=0.000279

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	2012-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999870
Spacegroup name	H 3
Unit cell lengths	135.231, 135.231, 235.395
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.600 - 2.200
R-factor	0.1881
Rwork	0.186
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.680	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.058	0.714
Rmeas	0.077	0.017
Total number of observations	474200
Number of reflections	81492	1018
<I/σ(I)>	16.86	1.29
Completeness [%]	99.9	100
Redundancy	5.22	5.15
CC(1/2)	0.999	1.000

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