5SGB

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n3ncc(Oc1ccc(c2c1cccc2)Cl)s3, micromolar IC50=>10

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	2009-09-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978200
Spacegroup name	H 3
Unit cell lengths	135.099, 135.099, 234.258
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.490 - 2.390
R-factor	0.1822
Rwork	0.179
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.543
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]	43.490	43.490	2.450
High resolution limit [Å]	2.390	10.690	2.390
Rmerge	0.099	0.030	0.980
Rmeas	0.115	0.034	1.163
Total number of observations	239577
Number of reflections	62700	692	4642
<I/σ(I)>	10.51	37.92	1.27
Completeness [%]	99.3	97.5	98.9
Redundancy	3.821	4.007	3.352
CC(1/2)	0.997	0.998	0.478

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