5SJ8

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(OC)nc2c(c1)nc(c3c(nc(n23)CCC)C)C#N, micromolar IC50=0.013985

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	2010-06-24
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.110, 135.110, 235.005
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.610 - 2.490
R-factor	0.1679
Rwork	0.166
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.379
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	43.610	2.550
High resolution limit [Å]	2.490	11.140	2.490
Rmerge	0.135	0.044	1.102
Rmeas	0.151	0.049	1.224
Total number of observations	289577
Number of reflections	55991	619	4130
<I/σ(I)>	8.92	26.75	1.42
Completeness [%]	99.9	98.6	100
Redundancy	5.172	5.309	5.309
CC(1/2)	0.995	0.997	0.470

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