5SHT

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(n1nc(nc1c(c2C)Cl)CCc3nc(nn3C)N4CCCC4)C, micromolar IC50=0.00941

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	2012-04-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	H 3
Unit cell lengths	135.319, 135.319, 235.594
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.570 - 2.270
R-factor	0.1791
Rwork	0.177
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.440
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]	43.530	43.570	2.330
High resolution limit [Å]	2.270	10.150	2.270
Rmerge	0.068	0.013	1.296
Rmeas	0.080	0.014	1.438
Total number of observations	390230
Number of reflections	74303	831	5493
<I/σ(I)>	16.13	97.43	1.29
Completeness [%]	100.0	98.8	100
Redundancy	5.27	5.135	5.33
CC(1/2)	0.999	1.000	0.464

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