5SFS

Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine

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	2013-02-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.570, 135.570, 235.303
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.610 - 2.240
R-factor	0.1909
Rwork	0.188
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.610
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]	43.610	43.610	2.300
High resolution limit [Å]	2.240	10.020	2.240
Rmerge	0.072	0.017	1.243
Rmeas	0.080	0.019	1.381
Total number of observations	401995
Number of reflections	76886	861	5680
<I/σ(I)>	15.19	67.52	1.33
Completeness [%]	99.1	98.9	98.3
Redundancy	5.228	5.114	5.25
CC(1/2)	0.999	1.000	0.616

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