6I4A
Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-20 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.071, 66.485, 63.193 |
| Unit cell angles | 90.00, 90.65, 90.00 |
Refinement procedure
| Resolution | 36.003 - 2.251 |
| Rwork | 0.225 |
| R-free | 0.28120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ves |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.986 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238 2018/15/10) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.003 | 2.390 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmeas | 1.250 | |
| Number of reflections | 14233 | |
| <I/σ(I)> | 4.8 | 1.2 |
| Completeness [%] | 99.7 | 99.3 |
| Redundancy | 3.45 | |
| CC(1/2) | 0.993 | 0.460 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M trimethylamine N-oxide, 0.1 M Tris pH 8.5, 20 % PEG 2000 MME |
