5SIY

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nc2cc(nn12)c3c(nc4c(n3)cccc4)C)N5C[C@@H](CC5)F)N(C6CCOCC6)C, micromolar IC50=0.0050385

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	2013-05-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.999960
Spacegroup name	H 3
Unit cell lengths	134.911, 134.911, 236.562
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.410 - 2.030
R-factor	0.177
Rwork	0.175
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.772
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]	43.410	43.410	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.078	0.021	1.235
Rmeas	0.087	0.023	1.384
Total number of observations	533648
Number of reflections	103624	1157	7641
<I/σ(I)>	13.29	49.49	1.27
Completeness [%]	99.9	99.1	99.7
Redundancy	5.15	5.354	4.893
CC(1/2)	0.999	1.000	0.501

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