7FIO
LecA from Pseudomonas aeruginosa in complex with a synthetic monovalent galactosidic inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.597, 52.677, 156.968 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.340 - 1.500 |
| R-factor | 0.1783 |
| Rwork | 0.176 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oko |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.896 |
| 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] | 47.340 | 47.290 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.089 | 0.047 | 0.999 |
| Rmeas | 0.094 | 0.050 | 1.059 |
| Rpim | 0.029 | 0.016 | 0.343 |
| Total number of observations | 4408 | 29467 | |
| Number of reflections | 66700 | 492 | 3185 |
| <I/σ(I)> | 13.5 | 34.6 | 1.7 |
| Completeness [%] | 99.8 | 99.5 | 99.1 |
| Redundancy | 10.3 | 9 | 9.3 |
| CC(1/2) | 0.999 | 0.998 | 0.606 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 292 | 20% PEG6000, 1 M LiCl,100 mM sodium acetate pH 4.2, 5% DMSO containing 1 mM of compound 1 |
