5SIS

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(n(nc1)C)C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)C(=O)N(C)CCNC, micromolar IC50=0.002096

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	141.580, 141.580, 141.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.770 - 1.850
R-factor	0.1778
Rwork	0.177
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.004
RMSD bond angle	1.184
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]	44.770	44.770	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.083	0.030	1.197
Rmeas	0.090	0.033	1.311
Total number of observations	249803
Number of reflections	40239	487	2928
<I/σ(I)>	14.41	45.86	1.42
Completeness [%]	99.9	97.6	99.9
Redundancy	6.208	5.667	6.047
CC(1/2)	0.999	0.999	0.539

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