5SJS

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(ccc(n1)C2CC2)Nc3cncnc3)C(Nc4c(ccnc4)C(=O)N(C)C)=O, micromolar IC50=0.087803

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	2009-03-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.231, 135.231, 234.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.480 - 2.700
R-factor	0.1772
Rwork	0.173
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.849
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]	43.480	43.480	2.770
High resolution limit [Å]	2.700	12.080	2.700
Rmerge	0.109	0.023	1.305
Rmeas	0.126	0.027	1.515
Total number of observations	171513
Number of reflections	43833	479	3306
<I/σ(I)>	11.04	46.98	1.03
Completeness [%]	99.9	97	99.9
Redundancy	3.913	3.764	3.904
CC(1/2)	0.997	0.999	0.370

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