5SH1

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc4c(c1OCCc2c(C)oc(n2)c3ccccc3)nccc4, micromolar IC50=0.416097

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	2010-09-19
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.514, 135.514, 235.734
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.750 - 2.200
R-factor	0.1884
Rwork	0.186
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.421
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]	43.750	43.750	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.123	0.025	1.415
Rmeas	0.137	0.028	1.573
Total number of observations	427877
Number of reflections	81908	912	6100
<I/σ(I)>	12.45	49.84	1.31
Completeness [%]	99.9	99	100
Redundancy	5.224	5.035	5.261
CC(1/2)	0.997	0.999	0.448

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