5SG4

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C(=O)c1c(cnn1C)C(=O)N)c3ccc2[nH]c(nc2c3)c4cccc(c4)Cl, micromolar IC50=0.009485

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	141.516, 141.516, 141.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.850 - 2.300
R-factor	0.1724
Rwork	0.170
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.737
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]	44.750	37.850	2.350
High resolution limit [Å]	2.290	10.240	2.290
Rmerge	0.113	0.021	1.457
Rmeas	0.123	0.023	1.596
Total number of observations	127180
Number of reflections	21209	246	1529
<I/σ(I)>	12.62	49.62	1.36
Completeness [%]	99.1	91.8	96.8
Redundancy	5.997	5.715	5.933
CC(1/2)	0.998	1.000	0.491

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