5SIN

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c14c(c(nn1c2ncccc2)C)cc(NC(=O)c3ccccc3)s4, micromolar IC50=0.104457

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	2009-02-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0
Spacegroup name	H 3
Unit cell lengths	135.881, 135.881, 234.971
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.640 - 2.400
R-factor	0.1964
Rwork	0.193
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.742
Data reduction software	DENZO
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.640	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.090	0.468
Number of reflections	59442
<I/σ(I)>	8.55	1.21
Completeness [%]	94.0	64.9
Redundancy	3.13	1.19

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