3IEJ
Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-08 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.264, 37.192, 105.863 |
| Unit cell angles | 90.00, 108.59, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.180 |
| R-factor | 0.19129 |
| Rwork | 0.187 |
| R-free | 0.26307 |
| Structure solution method | OTHER |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.421 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 100.500 |
| High resolution limit [Å] | 2.150 |
| Rmerge | 0.170 |
| Number of reflections | 20453 |
| <I/σ(I)> | 5.6 |
| Completeness [%] | 92.4 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.56 | pH 4.56 |
