5SI4

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3c4c(ccc3)cccc4)c5cc(ccc5)OC(F)(F)F, micromolar IC50=0.002773

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	2008-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.650000
Spacegroup name	H 3
Unit cell lengths	135.860, 135.860, 235.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.730 - 2.390
R-factor	0.178
Rwork	0.175
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.549
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	43.730	2.450
High resolution limit [Å]	2.390	10.690	2.390
Rmerge	0.131	0.024	1.732
Rmeas	0.144	0.026	1.912
Total number of observations	371928
Number of reflections	64217	721	4775
<I/σ(I)>	11.57	51.35	0.98
Completeness [%]	100.0	98.9	100
Redundancy	5.792	5.588	5.593
CC(1/2)	0.997	0.999	0.362

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