5SID

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2c(Cl)c1nc(nn1c(c2Cl)C)CCc4nc3cc(ccc3s4)Cl, micromolar IC50=0.010696

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	2012-09-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.999940
Spacegroup name	H 3
Unit cell lengths	135.693, 135.693, 235.636
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.740 - 1.980
R-factor	0.1746
Rwork	0.172
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.693
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]	43.740	43.740	2.030
High resolution limit [Å]	1.980	8.850	1.980
Rmerge	0.067	0.017	1.169
Rmeas	0.074	0.019	1.303
Total number of observations	583168
Number of reflections	112607	1269	8357
<I/σ(I)>	16.5	71.11	1.46
Completeness [%]	99.9	99.2	99.9
Redundancy	5.179	5.191	5.151
CC(1/2)	0.999	1.000	0.542

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