5SJ6

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc2c(c1)nc(nc2N3CCOCC3)Cl, micromolar IC50=1.4973168

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	2011-03-31
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	134.570, 134.570, 234.494
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.510 - 2.150
R-factor	0.1845
Rwork	0.182
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.758
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]	43.510	43.510	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.097	0.019	1.270
Rmeas	0.108	0.021	1.412
Total number of observations	444954
Number of reflections	86083	952	6424
<I/σ(I)>	12.87	63.89	1.28
Completeness [%]	99.9	99	99.9
Redundancy	5.169	5.019	5.25
CC(1/2)	0.998	1.000	0.510

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