9L5X
Crystal structure of Klebsiella pneumoniae Enoyl-Acyl Carrier Protein Reductase (FabI) in complex with Triclosan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM07 |
| Synchrotron site | ESRF |
| Beamline | BM07 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97951 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.572, 124.712, 70.743 |
| Unit cell angles | 90.00, 110.38, 90.00 |
Refinement procedure
| Resolution | 66.320 - 2.090 |
| R-factor | 0.16936 |
| Rwork | 0.166 |
| R-free | 0.23389 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.494 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.320 | 2.200 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.119 | 0.663 |
| Rmeas | 0.141 | 0.779 |
| Rpim | 0.075 | 0.445 |
| Number of reflections | 57229 | 8029 |
| <I/σ(I)> | 10.6 | 2.4 |
| Completeness [%] | 95.2 | 92.2 |
| Redundancy | 6.7 | 5.8 |
| CC(1/2) | 0.997 | 0.884 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 293 | 0.1M Sodium Citrate pH 5.7, 0.1M Ammonium Sulphate, 20% PEG 3350 |
