5SE9

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1cc(nn2c1nc(c2C)C)OCc3nc(cn3C)c4ccccc4, micromolar IC50=0.007179

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	2011-07-09
Detector	PSI PILATUS 6M
Wavelength(s)	0.999800
Spacegroup name	H 3
Unit cell lengths	135.599, 135.599, 235.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.740 - 1.940
R-factor	0.1775
Rwork	0.175
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.833
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]	43.740	43.740	1.990
High resolution limit [Å]	1.940	8.680	1.940
Rmerge	0.067	0.018	1.376
Rmeas	0.074	0.020	1.530
Total number of observations	622526
Number of reflections	119526	1337	8801
<I/σ(I)>	16.11	71.5	1.19
Completeness [%]	100.0	99.3	99.9
Redundancy	5.208	5.3	5.245
CC(1/2)	0.999	1.000	0.437

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