5SKE

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1nc(nc(c1Nc2cncnc2)C(Nc3cc(ccc3)OC(F)(F)F)=O)C(C)(C)C, micromolar IC50=0.037955

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.086, 135.086, 235.075
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.460 - 2.200
R-factor	0.1789
Rwork	0.177
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.004
RMSD bond angle	1.200
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]	43.460	43.460	2.260
High resolution limit [Å]	2.150	9.840	2.150
Rmerge	0.179	0.062	1.496
Rmeas	0.158	0.070	1.664
Total number of observations	419551
Number of reflections	45083	905	6081
<I/σ(I)>	7.88	19.72	1.06
Completeness [%]	100.0	99	100
Redundancy	10.08	5.11	5.219
CC(1/2)	0.993	0.993	0.241

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