5SJC

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(c(nn1C)C)Cl)C(Nc3nc2nc(cn2cc3)c4ccccc4)=O, micromolar IC50=0.096957

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	2010-02-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	I 2 3
Unit cell lengths	141.205, 141.205, 141.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.920 - 2.080
R-factor	0.1772
Rwork	0.176
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.005
RMSD bond angle	1.239
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]	49.920	49.920	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.095	0.027	2.555
Rmeas	0.097	0.028	2.622
Total number of observations	572098
Number of reflections	28175	353	2055
<I/σ(I)>	22.55	82.49	1.33
Completeness [%]	99.9	98.9	100
Redundancy	20.305	18.363	19.878
CC(1/2)	1.000	1.000	0.527

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