5SKJ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(=O)Nc4ccccc4CC(=O)NC, micromolar IC50=0.053384

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	2009-09-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	134.860, 134.860, 234.457
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.380 - 2.740
R-factor	0.1701
Rwork	0.166
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.764
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	2.810
High resolution limit [Å]	2.740	12.250	2.740
Rmerge	0.137	0.025	1.085
Rmeas	0.160	0.030	1.258
Total number of observations	162862
Number of reflections	41711	447	3121
<I/σ(I)>	9.4	41.14	1.2
Completeness [%]	99.8	97.8	100
Redundancy	3.905	3.828	3.902
CC(1/2)	0.993	0.999	0.451

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