5SKO

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cn(nc1Nc2cncnc2)C)C(Nc3cccc(c3)c4cn5c(n4)cccc5)=O, micromolar IC50=0.051579

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	2009-04-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	I 2 3
Unit cell lengths	142.289, 142.289, 142.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.100
R-factor	0.1954
Rwork	0.194
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.006
RMSD bond angle	1.317
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]	45.000	45.000	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.095	0.023	1.553
Rmeas	0.099	0.025	1.644
Total number of observations	293833
Number of reflections	27870	331	2075
<I/σ(I)>	17.84	63.51	1.58
Completeness [%]	99.2	95.4	99.7
Redundancy	10.543	9.695	9.353
CC(1/2)	0.999	1.000	0.580

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