5SH7

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH O=C(NC1COC1)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1cc(C2CC2)c[nH]c1=O, micromolar IC50=0.012286

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	2010-02-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.448, 135.448, 236.063
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.570 - 2.660
R-factor	0.1812
Rwork	0.177
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.570	43.570	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.170	0.031	1.226
Rmeas	0.200	0.036	1.450
Total number of observations	166378
Number of reflections	46724	512	3432
<I/σ(I)>	6.72	31.4	1.03
Completeness [%]	99.6	96.2	99.6
Redundancy	3.561	3.631	3.552
CC(1/2)	0.986	0.998	0.315

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