5SEJ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(cn1c(nc(n1)CCc2nc(nn2C)N3CCCC3)cc4)Cl, micromolar IC50=0.062679

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	2012-01-31
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	H 3
Unit cell lengths	135.506, 135.506, 234.911
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.620 - 2.440
R-factor	0.1769
Rwork	0.173
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.660
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]	43.620	43.620	2.500
High resolution limit [Å]	2.440	10.910	2.440
Rmerge	0.137	0.025	1.851
Rmeas	0.152	0.028	2.049
Total number of observations	315223
Number of reflections	59882	661	4486
<I/σ(I)>	10.08	45.09	1.02
Completeness [%]	100.0	98.7	100
Redundancy	5.264	5.354	5.423
CC(1/2)	0.997	0.999	0.372

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