5SEI

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(n(nc1N2CCCC2)C)\\C=C\\c3nn4c(n3)ccc(c4)Cl, micromolar IC50=0.130486

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	2012-01-31
Detector	PSI PILATUS 6M
Wavelength(s)	0.700010
Spacegroup name	H 3
Unit cell lengths	135.211, 135.211, 235.374
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.500 - 2.370
R-factor	0.1746
Rwork	0.172
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.512
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	2.430
High resolution limit [Å]	2.370	10.600	2.370
Rmerge	0.094	0.016	1.284
Rmeas	0.110	0.019	1.492
Total number of observations	229893
Number of reflections	64642	706	4771
<I/σ(I)>	11.62	64.19	1.12
Completeness [%]	99.2	94.9	99.4
Redundancy	3.556	3.659	3.63
CC(1/2)	0.998	0.999	0.403

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