5SJF

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3c4c(ncc3)cccc4)c5cc(ccc5)OC(F)(F)F, micromolar IC50=0.002715

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999900
Spacegroup name	H 3
Unit cell lengths	136.770, 136.770, 236.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.950 - 2.050
R-factor	0.1894
Rwork	0.188
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.006
RMSD bond angle	1.387
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]	43.950	43.950	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.053	0.017	1.204
Rmeas	0.062	0.020	1.411
Total number of observations	376667
Number of reflections	98750	1093	5164
<I/σ(I)>	14.87	46.71	1.07
Completeness [%]	95.3	94.5	66.4
Redundancy	3.814	3.601	3.569
CC(1/2)	0.999	0.999	0.366

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