5SHW

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(cc1nc(nn1cc2)c3ccccc3)CO, micromolar IC50=1.751269

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	2010-10-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	H 3
Unit cell lengths	134.933, 134.933, 235.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.690 - 2.190
R-factor	0.1807
Rwork	0.178
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.394
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]	43.690	43.690	2.250
High resolution limit [Å]	2.190	9.790	2.190
Rmerge	0.092	0.031	1.211
Rmeas	0.102	0.034	1.342
Total number of observations	429040
Number of reflections	82261	909	6135
<I/σ(I)>	11.21	37.37	1.38
Completeness [%]	99.9	98.4	100
Redundancy	5.216	4.877	5.334
CC(1/2)	0.998	0.999	0.506

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