4H42
Synthesis of a Weak Basic uPA Inhibitor and Crystal Structure of Complex with uPA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-01-01 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54 |
| Spacegroup name | H 3 |
| Unit cell lengths | 120.916, 120.916, 42.875 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 60.460 - 2.010 |
| R-factor | 0.211 |
| Rwork | 0.207 |
| R-free | 0.28500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.010 |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.460 | 2.240 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Number of reflections | 12312 | |
| <I/σ(I)> | 7.73 | |
| Completeness [%] | 79.0 | 95.37 |
| Redundancy | 4.68 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 2.0 M ammonium sulfate, 50 mM sodium citrate pH 4.6 and 5% PEG400, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
