5SEP

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(c1nc(nn1c(c2)C)CCc3nc(cn3C)C4CCCC4)C, micromolar IC50=0.101481

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	2011-11-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	H 3
Unit cell lengths	135.310, 135.310, 235.458
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.530 - 2.100
R-factor	0.1764
Rwork	0.174
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.624
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]	43.530	43.530	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.069	0.014	1.280
Rmeas	0.076	0.016	1.420
Total number of observations	492557
Number of reflections	93809	1042	6929
<I/σ(I)>	17.57	90.29	1.29
Completeness [%]	100.0	99	100
Redundancy	5.251	5.142	5.34
CC(1/2)	0.999	1.000	0.479

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