7FJH
LecA from Pseudomonas aeruginosa in complex with 4-Phenylbutyryl hydroxamic acid (CAS: 32153-46-1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-03 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9788 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.978, 51.678, 160.532 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.890 - 1.790 |
| R-factor | 0.1822 |
| Rwork | 0.180 |
| R-free | 0.21960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oko |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.560 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.890 | 46.850 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.960 | 1.790 |
| Rmerge | 0.073 | 0.042 | 0.717 |
| Rmeas | 0.078 | 0.045 | 0.771 |
| Rpim | 0.027 | 0.016 | 0.275 |
| Total number of observations | 2595 | 15391 | |
| Number of reflections | 39017 | 383 | 2054 |
| <I/σ(I)> | 14.2 | 35.5 | 2.2 |
| Completeness [%] | 99.4 | 99.5 | 89.9 |
| Redundancy | 8.5 | 6.8 | 7.5 |
| CC(1/2) | 0.999 | 0.996 | 0.949 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 292 | 20% PEG6000, 1 M LiCl, 100 mM sodium acetate pH4 with 20 mM ligand |
