5SFU

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(c(Nc1cncnc1)ccc(n2)C3CC3)C(Nc5c(C(N4CCCC4)=O)ccnc5)=O, micromolar IC50=0.018722

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	2009-04-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.007500
Spacegroup name	H 3
Unit cell lengths	135.029, 135.029, 234.652
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.550 - 2.400
R-factor	0.1948
Rwork	0.192
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.596
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]	43.550	43.550	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.086	0.021	1.195
Rmeas	0.099	0.024	1.388
Total number of observations	242632
Number of reflections	62287	681	4585
<I/σ(I)>	13.57	57.3	1.17
Completeness [%]	99.9	97.3	99.9
Redundancy	3.895	3.749	3.869
CC(1/2)	0.998	0.999	0.461

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