1O5B
Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 285 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-02-01 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.870, 49.780, 66.350 |
| Unit cell angles | 90.00, 113.10, 90.00 |
Refinement procedure
| Resolution | 7.000 - 1.850 |
| R-factor | 0.201 |
| Rwork | 0.197 |
| R-free | 0.22200 * |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.017 * |
| RMSD bond angle | 3.200 * |
| 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] | 41.530 | 1.930 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.112 | 0.427 |
| Total number of observations | 45585 * | |
| Number of reflections | 19070 * | |
| <I/σ(I)> | 4.6 | |
| Completeness [%] | 86.2 | |
| Redundancy | 2.4 * |
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) |
