5SJ4

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccccc1)c2cn(C)c(n2)CCC3=Nc4c(C(N3)=O)cnn4C, micromolar IC50=0.04979

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	2010-11-29
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.140, 135.140, 235.843
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.480 - 2.770
R-factor	0.1991
Rwork	0.195
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	2.176
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]	43.480	43.480	2.840
High resolution limit [Å]	2.770	12.390	2.770
Rmerge	0.133	0.048	1.807
Rmeas	0.149	0.054	2.047
Total number of observations	195871
Number of reflections	40542	442	3013
<I/σ(I)>	8.85	29.32	1
Completeness [%]	99.2	97.8	99.4
Redundancy	4.831	5.113	4.493
CC(1/2)	0.995	0.996	0.379

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