5SHY

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(scc1Nc2ncc(c3ccc(nc23)CO)c4cccnc4)C, micromolar IC50=0.297

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	2009-04-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	I 2 3
Unit cell lengths	142.080, 142.080, 142.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.930 - 2.300
R-factor	0.196
Rwork	0.193
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.425
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]	44.930	44.930	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.107	0.024	1.540
Rmeas	0.113	0.026	1.673
Total number of observations	218917
Number of reflections	21319	257	1588
<I/σ(I)>	14.51	50.61	1.41
Completeness [%]	99.8	95.9	99.7
Redundancy	10.269	9.844	6.416
CC(1/2)	0.999	0.999	0.493

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