6L3X
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) | 1.0000 |
Spacegroup name | P 32 |
Unit cell lengths | 176.750, 176.750, 101.200 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.115 - 2.305 |
R-factor | 0.1899 |
Rwork | 0.190 |
R-free | 0.21650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5c90 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.473 |
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] | 25.115 | 2.360 |
High resolution limit [Å] | 2.305 | 2.305 |
Rmeas | 0.785 | |
Number of reflections | 155127 | 14 |
<I/σ(I)> | 14.5 | |
Completeness [%] | 99.0 | |
Redundancy | 15.1 | |
CC(1/2) | 0.975 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Sodium chloride, 0.1M HEPES pH 7.5 and 1.6M Ammonium sulfate |