5SH9

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)C[C@H](F)CC4, micromolar IC50=0.010653

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	2012-11-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.999980
Spacegroup name	H 3
Unit cell lengths	135.479, 135.479, 236.023
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.580 - 2.060
R-factor	0.1741
Rwork	0.172
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.796
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]	43.580	43.580	2.110
High resolution limit [Å]	2.060	9.210	2.060
Rmerge	0.073	0.016	1.255
Rmeas	0.081	0.018	1.395
Total number of observations	519323
Number of reflections	99836	1097	7396
<I/σ(I)>	16.34	71.75	1.38
Completeness [%]	99.9	99.2	99.9
Redundancy	5.202	5.079	5.247
CC(1/2)	0.999	1.000	0.505

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