5SIL

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(Nc2ccc1[nH]c(nc1c2)c3cc(cc(c3)C)C)(=O)c4c(cnn4C)Cl, micromolar IC50=0.245656

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	2009-02-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.001500
Spacegroup name	I 2 3
Unit cell lengths	141.534, 141.534, 141.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.760 - 2.500
R-factor	0.1748
Rwork	0.172
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.471
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.760	44.760	2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.139	0.055	1.257
Rmeas	0.152	0.061	1.377
Total number of observations	105590
Number of reflections	16420	194	1211
<I/σ(I)>	9.86	31.06	1.44
Completeness [%]	99.7	92.4	100
Redundancy	6.431	5.866	5.995
CC(1/2)	0.996	0.996	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2