2FUD
Human Cathepsin S with Inhibitor CRA-27566
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 85.420, 85.420, 151.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.820 - 1.950 |
| R-factor | 0.193 |
| Rwork | 0.190 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.150 |
| Data reduction software | CrystalClear ((MSC/RIGAKU)) |
| Data scaling software | d*TREK (7.2SSIbeta) |
| Phasing software | EPMR (2.2) |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.820 | 1.790 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Number of reflections | 51744 | |
| <I/σ(I)> | 5.3 | |
| Completeness [%] | 87.1 | 29.8 |
| Redundancy | 7.78 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 293 | 22.5%-30% PEG 8K, 0.1 M sodium citrate (pH 5.0), 0.2 M ammonium sulfate, VAPOR DIFFUSION, temperature 293.0K |
