5SFQ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2(c(c(C(=O)N1CCC1)cn2)C(Nc3nn(CC(F)F)cc3)=O)C, micromolar IC50=0.274828

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	2010-08-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	H 3
Unit cell lengths	134.458, 134.458, 234.587
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.260 - 2.210
R-factor	0.1891
Rwork	0.186
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.811
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]	43.260	43.260	2.270
High resolution limit [Å]	2.210	9.880	2.210
Rmerge	0.144	0.019	1.396
Rmeas	0.160	0.022	1.549
Total number of observations	418141
Number of reflections	79123	880	5842
<I/σ(I)>	11.85	60.39	1.17
Completeness [%]	99.9	98.9	99.9
Redundancy	5.285	5.105	5.324
CC(1/2)	0.996	1.000	0.420

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