5SG1

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c1ccc5c(n1nc2CCc3nc(nn3C)N4CCCC4)cccc5, micromolar IC50=0.029195

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	2012-06-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.999970
Spacegroup name	H 3
Unit cell lengths	136.603, 136.603, 237.758
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.120 - 2.410
R-factor	0.1819
Rwork	0.179
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.582
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]	44.120	44.120	2.470
High resolution limit [Å]	2.410	10.780	2.410
Rmerge	0.060	0.016	1.564
Rmeas	0.067	0.018	1.759
Total number of observations	328538
Number of reflections	63801	714	4732
<I/σ(I)>	17.91	73.05	1.09
Completeness [%]	99.8	98.6	99.8
Redundancy	5.149	5.567	4.778
CC(1/2)	0.999	1.000	0.594

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