5SIQ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [S](N3CCN(c2nc1ccccc1nc2CC)CC3)(c4ccc(cc4)C)(=O)=O, micromolar IC50=0.226614

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	2008-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999800
Spacegroup name	H 3
Unit cell lengths	136.140, 136.140, 235.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.550 - 1.970
R-factor	0.1791
Rwork	0.177
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.815
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]	35.520	35.550	2.020
High resolution limit [Å]	1.970	8.820	1.970
Rmerge	0.048	0.013	0.719
Rmeas	0.060	0.016	0.904
Total number of observations	323193
Number of reflections	113783	1193	8120
<I/σ(I)>	13.85	46.31	1.31
Completeness [%]	99.2	92.7	95.7
Redundancy	2.84	2.806	2.544
CC(1/2)	0.999	1.000	0.571

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