5SJG

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C4CCN(c1cn(c(n1)CCc3nn2c(ncc(c2n3)C)C)C)C4=O, micromolar IC50=0.039238

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	2013-02-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.999940
Spacegroup name	H 3
Unit cell lengths	135.482, 135.482, 235.361
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.580 - 1.970
R-factor	0.1784
Rwork	0.176
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.745
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.580	43.580	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.070	0.018	1.096
Rmeas	0.078	0.020	1.228
Total number of observations	578327
Number of reflections	113690	1274	8414
<I/σ(I)>	16.16	63.14	1.51
Completeness [%]	99.8	99.3	99.9
Redundancy	5.087	5.377	4.949
CC(1/2)	0.999	0.999	0.581

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