5SKB

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c23c(c1c(cccc1[nH]2)OC)N=CNC3=O, 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	2009-09-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.431, 135.431, 234.211
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.370 - 2.350
R-factor	0.191
Rwork	0.188
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	1.521
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]	35.340	35.370	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.060	0.023	0.746
Rmeas	0.074	0.029	0.915
Total number of observations	183052
Number of reflections	63828	611	4843
<I/σ(I)>	12.29	37.21	1.55
Completeness [%]	95.7	81.5	99.5
Redundancy	2.868	2.645	2.899
CC(1/2)	0.998	0.998	0.609

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