5SKI

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(nc(c1ccccc1)nc2NCc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=0.178156

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	2013-03-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.236, 135.236, 235.217
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.500 - 2.160
R-factor	0.1806
Rwork	0.178
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.691
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]	43.500	43.500	2.220
High resolution limit [Å]	2.160	9.660	2.160
Rmerge	0.102	0.027	1.378
Rmeas	0.113	0.030	1.535
Total number of observations	444937
Number of reflections	85996	951	6402
<I/σ(I)>	12.22	54.1	1.25
Completeness [%]	99.9	99	99.9
Redundancy	5.174	5.148	5.178
CC(1/2)	0.998	0.999	0.458

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