1O2Y
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 285 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-03-19 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.930, 61.940, 69.960 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 7.000 - 1.450 |
| R-factor | 0.206 |
| Rwork | 0.204 |
| R-free | 0.22400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.020 |
| RMSD bond angle | 3.900 |
| Data reduction software | CrystalClear (1.3) |
| Data scaling software | CrystalClear ((MSC/RIGAKU)) |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.190 | 1.520 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.055 | 0.360 |
| Number of reflections | 46106 | |
| <I/σ(I)> | 7.6 | 0.75 |
| Completeness [%] | 92.0 | |
| Redundancy | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.1 | 298 | sodium citrate soak at target pH (9.08). vapor diffusion at 298 K, pH 8.10 |
