5SE7

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc4cc3nc(nn3cc4)c5ccccc5)=O)C, micromolar IC50=0.00054035

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	2010-02-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	H 3
Unit cell lengths	135.504, 135.504, 235.801
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.760 - 2.170
R-factor	0.182
Rwork	0.179
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.489
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]	43.760	43.760	2.230
High resolution limit [Å]	2.170	9.700	2.170
Rmerge	0.121	0.026	1.453
Rmeas	0.135	0.029	1.633
Total number of observations	438811
Number of reflections	85272	946	6277
<I/σ(I)>	11.71	44.93	1.2
Completeness [%]	99.9	99.1	99.8
Redundancy	5.146	5.562	4.81
CC(1/2)	0.994	0.999	0.365

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