5SHP

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(ccc2c1nccc2)[nH]c(n3)SCc4ncc(c(c4C)OC)C, micromolar IC50=0.046043

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-09-18
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	136.144, 136.144, 236.749
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.940 - 2.180
R-factor	0.189
Rwork	0.187
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.413
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]	43.940	43.940	2.240
High resolution limit [Å]	2.180	9.750	2.180
Rmerge	0.120	0.025	1.378
Rmeas	0.133	0.028	1.532
Total number of observations	443648
Number of reflections	85333	948	6302
<I/σ(I)>	12.52	48.27	1.31
Completeness [%]	100.0	99.1	100
Redundancy	5.199	5.006	5.266
CC(1/2)	0.997	0.999	0.466

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