7PK8
LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-05 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.920, 66.880, 62.980 |
| Unit cell angles | 90.00, 90.37, 90.00 |
Refinement procedure
| Resolution | 45.890 - 2.300 |
| R-factor | 0.20394 |
| Rwork | 0.201 |
| R-free | 0.26655 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ves |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.340 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.890 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 12891 | 1257 |
| <I/σ(I)> | 6.4 | |
| Completeness [%] | 96.7 | |
| Redundancy | 3.2 | |
| CC(1/2) | 0.982 | 0.542 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 293 | 0.04 M CITRIC ACID, 0.06 M BIS-TRIS PROPANE, 20% PEG 3350 |
