4G8O
Crystal Structure of a novel small molecule inactivator bound to plasminogen activator inhibitor-1
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 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 65.335, 75.317, 105.002 |
| Unit cell angles | 91.32, 93.49, 115.65 |
Refinement procedure
| Resolution | 20.000 - 2.710 |
| R-factor | 0.2406 |
| Rwork | 0.239 |
| R-free | 0.26790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.800 |
| High resolution limit [Å] | 2.710 | 2.710 |
| Rmerge | 0.085 | 0.351 |
| Number of reflections | 42717 | |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 93.4 | 96 |
| Redundancy | 2.3 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 298 | 0.99 - 1.54 M ammonium sulfate, 200 mM NaCl and 100 mM Na Cacodylate pH 6.5 - 6.8., VAPOR DIFFUSION, temperature 298.0K |
