4NPV

Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine)

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
Spacegroup name	P 43 21 2
Unit cell lengths	88.416, 88.416, 134.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.820 - 2.400
R-factor	0.207
Rwork	0.205
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.400
Number of reflections	21750
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		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