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 |