5SEQ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(c(n1)CCc2nn3c(n2)c(nc(c3C)C)C)C)N4CCCC4, micromolar IC50=0.037262

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	2012-05-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.999790
Spacegroup name	H 3
Unit cell lengths	135.275, 135.275, 235.377
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.680 - 2.180
R-factor	0.1751
Rwork	0.172
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.686
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]	43.680	43.680	2.240
High resolution limit [Å]	2.180	9.750	2.180
Rmerge	0.057	0.016	1.062
Rmeas	0.066	0.018	1.210
Total number of observations	356676
Number of reflections	83714	924	6187
<I/σ(I)>	16.86	72.31	1.41
Completeness [%]	99.9	98.6	100
Redundancy	4.261	4.155	4.328
CC(1/2)	0.999	1.000	0.525

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