1GJ8
ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-07-02 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.770, 50.020, 66.940 |
| Unit cell angles | 90.00, 113.76, 90.00 |
Refinement procedure
| Resolution | 7.000 - 2.000 * |
| R-factor | 0.167 * |
| Rwork | 0.188 |
| R-free | 0.22100 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.017 |
| RMSD bond angle | 4.000 |
| Data reduction software | bioteX |
| Data scaling software | bioteX |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.930 | 1.690 |
| High resolution limit [Å] | 1.360 | 1.640 * |
| Rmerge | 0.061 | 0.233 |
| Number of reflections | 35750 * | |
| <I/σ(I)> | 8.6 | |
| Completeness [%] | 45.4 | 39.1 |
| Redundancy | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7.4 * | 298 | Katz, B.A., (2000) Chem.Biol., 7, 299. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 0.28 (mM) | |
| 2 | 1 | drop | inhibitor | 1.4 (mM) | |
| 3 | 1 | reservoir | 2-propanol | 20 (%) | |
| 4 | 1 | reservoir | PEG4000 | 20 (%) | |
| 5 | 1 | reservoir | sodium citrate | 100 (mM) |
