5W6E

PDE1b complexed with compound 3S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	88.782, 88.782, 134.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.100 - 1.900
R-factor	0.1817
Rwork	0.180
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.266
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.900
Number of reflections	343112
<I/σ(I)>	23.6
Completeness [%]	97.8
Redundancy	8.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M TRIS-HCL, 0.2 M MGCL2, 125 UM 5-(5-BROMO-2-PROPOXYPHENYL)-3-PROPYL-1H-PYRAZOLO[4,3-D]PYRIMIDIN-7(6H)-ONE, 15% PEG 8000, PH 8.5, VAPOR DIFFUSION, TEMPERATURE 298K