6E69
Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.03 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.470, 124.590, 126.704 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.810 - 2.330 |
| R-factor | 0.195 |
| Rwork | 0.193 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5abw |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.903 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.390 |
| High resolution limit [Å] | 2.329 | 2.350 |
| Rmerge | 0.101 | 0.438 |
| Number of reflections | 47826 | |
| <I/σ(I)> | 6 | |
| Completeness [%] | 94.8 | 94.1 |
| Redundancy | 2.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 295 | 0.3 M ammonium citrate, pH 5.0, 14% w/v PEG3350 |
