5SJ3

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(N2CCCCC2)=O)c(nn3c4ccc(Cl)cc4)C, micromolar IC50=0.143

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	2008-02-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000700
Spacegroup name	H 3
Unit cell lengths	135.560, 135.560, 235.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.600 - 2.100
R-factor	0.1748
Rwork	0.172
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.921
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]	43.610	43.600	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.080	0.018	0.875
Rmeas	0.093	0.020	1.022
Total number of observations	357319
Number of reflections	94021	1039	7013
<I/σ(I)>	11.15	38.21	1.44
Completeness [%]	99.7	97.8	99.9
Redundancy	3.8	3.821	3.817
CC(1/2)	0.998	1.000	0.486

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