2VIO
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Detector | RIGAKU CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.404, 54.184, 81.483 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.660 - 1.800 |
| R-factor | 0.1923 |
| Rwork | 0.189 |
| R-free | 0.25040 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.660 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.090 | 0.400 |
| Number of reflections | 19595 | |
| <I/σ(I)> | 1.5 | |
| Completeness [%] | 88.4 | 46.8 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | PROTEIN WAS CRYSTALLIZED FROM 22-24% PEG4000, 0.17M (NH4)2SO4, 15% GLYCEROL, 0.1M NA(CH3COO) PH=4.0; THEN SOAKED IN 0.05M COMPOUND, 28% PEG4000, 0.29M HEPES PH=6.6, 5% GLYCEROL |
