5SJX

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cn(C)nc1c4ccc(OCc3nc2ccccc2cc3)cc4)c5ccncc5, micromolar IC50=0.00070127

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	2008-02-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000700
Spacegroup name	H 3
Unit cell lengths	135.650, 135.650, 235.910
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.770 - 2.060
R-factor	0.1826
Rwork	0.180
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.950
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]	43.780	43.770	2.110
High resolution limit [Å]	2.060	9.210	2.060
Rmerge	0.075	0.015	1.028
Rmeas	0.087	0.017	1.216
Total number of observations	375718
Number of reflections	100026	1082	7397
<I/σ(I)>	13.25	55.16	1.16
Completeness [%]	99.9	97.7	99.9
Redundancy	3.756	3.816	3.493
CC(1/2)	0.998	1.000	0.390

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