5SJK

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c([nH]c2c1CCNC2=O)c(ccc3Cl)Cl, micromolar IC50=3.5596173

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	2009-09-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978200
Spacegroup name	H 3
Unit cell lengths	134.878, 134.878, 234.027
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.380 - 2.240
R-factor	0.1858
Rwork	0.183
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.463
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]	43.380	43.380	2.300
High resolution limit [Å]	2.240	10.020	2.240
Rmerge	0.058	0.020	0.823
Rmeas	0.071	0.024	1.047
Total number of observations	212290
Number of reflections	74972	808	5269
<I/σ(I)>	12.88	49.51	1.37
Completeness [%]	98.1	95.3	92.5
Redundancy	2.832	3.085	2.298
CC(1/2)	0.998	0.999	0.439

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