7PHJ
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 I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 129.497, 129.497, 103.350 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 76.120 - 2.450 |
| R-factor | 0.20167 |
| Rwork | 0.200 |
| R-free | 0.24088 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p3g |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.723 |
| 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] | 103.350 | 2.550 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 19366 | 2141 |
| <I/σ(I)> | 13.4 | |
| Completeness [%] | 100.0 | |
| Redundancy | 18.4 | |
| CC(1/2) | 0.993 | 0.766 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.2 M Na citrate tribasic.2H2O, 0.1 M Tris pH 9.0 |
