5SF2

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(ccc(n1)C2CC2)Nc3cncnc3)C(Nc4ccc5c(c4)C(NC5)=O)=O, micromolar IC50=0.019496

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	2022-01-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	I 2 3
Unit cell lengths	142.090, 142.090, 142.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.930 - 2.020
R-factor	0.1971
Rwork	0.195
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.328
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]	44.930	44.930	2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.089	0.019	2.244
Rmeas	0.098	0.021	2.462
Total number of observations	185961
Number of reflections	31333	379	2295
<I/σ(I)>	12.48	51.08	0.77
Completeness [%]	99.9	96.7	99.9
Redundancy	5.935	5.504	5.982
CC(1/2)	0.999	1.000	0.331

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