5SFI

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc2nn3c(n2)c(ncc3C)C)N4[C@H](CCC4)C)C, micromolar IC50=0.028433

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	2012-09-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000040
Spacegroup name	H 3
Unit cell lengths	135.227, 135.227, 235.509
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.700 - 2.010
R-factor	0.1728
Rwork	0.170
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.945
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]	43.700	43.700	2.060
High resolution limit [Å]	2.010	8.990	2.010
Rmerge	0.087	0.019	1.438
Rmeas	0.096	0.021	1.597
Total number of observations	552196
Number of reflections	105967	1185	7739
<I/σ(I)>	13.53	59.52	1.18
Completeness [%]	99.2	98.3	98.5
Redundancy	5.211	5.217	5.258
CC(1/2)	0.999	1.000	0.434

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