5SHO

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C(=O)(NC1CC1)c5c(C(Nc3cc2nc(cn2cc3)c4ccccc4)=O)n(nc5)C, micromolar IC50=0.000960

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	2009-02-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	I 2 3
Unit cell lengths	141.058, 141.058, 141.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.730 - 1.900
R-factor	0.1807
Rwork	0.179
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.363
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.700	37.730	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.081	0.026	1.185
Rmeas	0.087	0.028	1.322
Total number of observations	259212
Number of reflections	36540	448	2487
<I/σ(I)>	15.42	50.11	1.28
Completeness [%]	99.3	97.6	92.5
Redundancy	7.094	6.759	4.877
CC(1/2)	0.999	0.999	0.475

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