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 |