5EDE

human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999800
Spacegroup name	H 3
Unit cell lengths	135.610, 135.610, 235.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.730 - 2.200
R-factor	0.1864
Rwork	0.183
R-free	0.24160
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.740		2.120
High resolution limit [Å]	2.070	9.260	2.070
Rmerge	0.126	0.021	1.499
Rmeas	0.140	0.023	1.663
Total number of observations	518088
Number of reflections	98476	1084	7326
<I/σ(I)>	9.01	29.38	1.13
Completeness [%]	100.0	98.7	100
Redundancy	5.26
CC(1/2)	0.997	0.999	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M HEPES/NaOH pH 7.5, 30% PEG550MME, 50mM MgCl2