6L40
Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 32 |
| Unit cell lengths | 176.441, 176.441, 98.458 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.301 - 2.209 |
| R-factor | 0.1934 |
| Rwork | 0.193 |
| R-free | 0.20810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5c90 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.765 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.303 | 2.362 |
| High resolution limit [Å] | 2.209 | 2.300 |
| Rpim | 0.072 | |
| Number of reflections | 171585 | 14 |
| <I/σ(I)> | 17.2 | |
| Completeness [%] | 99.7 | |
| Redundancy | 9.6 | |
| CC(1/2) | 0.489 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Sodium chloride, 0.1M HEPES pH 7.5 and 1.6 M Ammonium sulfate |
