4NPW

Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-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	88.782, 88.782, 134.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.820 - 1.900
R-factor	0.191
Rwork	0.190
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.101	0.774
Number of reflections	42307
<I/σ(I)>	8
Completeness [%]	97.8	99.4
Redundancy	8.1	8.3

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