5SE2

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc2c(c1)nc(cc2)CCc3nc(cn3C)c4ccccc4, micromolar IC50=0.093936

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	2010-09-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	H 3
Unit cell lengths	135.003, 135.003, 235.705
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.720 - 2.200
R-factor	0.1954
Rwork	0.194
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.005
RMSD bond angle	1.270
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]	43.720	43.720	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.127	0.055	1.478
Rmeas	0.141	0.062	1.644
Total number of observations	418752
Number of reflections	81296	905	6038
<I/σ(I)>	8.12	22.5	1.09
Completeness [%]	100.0	98.8	100
Redundancy	5.151	4.99	5.233
CC(1/2)	0.995	0.995	0.312

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