6YO3
LecA from Pseudomonas aeruginosa in complex with a catechol CAS no. 67984-81-0
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 | 2019-07-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 88.943, 48.630, 128.632 |
| Unit cell angles | 90.00, 95.59, 90.00 |
Refinement procedure
| Resolution | 45.460 - 1.840 |
| R-factor | 0.1741 |
| Rwork | 0.172 |
| R-free | 0.20770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oko |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.565 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.500 | 45.460 | 1.880 |
| High resolution limit [Å] | 1.840 | 9.000 | 1.840 |
| Rmerge | 0.090 | 0.048 | 0.520 |
| Rmeas | 0.099 | 0.053 | 0.575 |
| Rpim | 0.041 | 0.022 | 0.240 |
| Total number of observations | 2374 | 15835 | |
| Number of reflections | 47830 | 440 | 2907 |
| <I/σ(I)> | 11.1 | 25.3 | 2.7 |
| Completeness [%] | 99.6 | 97.8 | 97.2 |
| Redundancy | 5.6 | 5.4 | 5.4 |
| CC(1/2) | 0.997 | 0.998 | 0.919 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 292.15 | 20% PEG6000, 100 mM sodium acetate pH 4.5, 1 M LiCl, 1% DMSO mixed in 1:1 ratio with 10mg/ml of LecA in water containing 100 uM CaCl2. The mixture was deposited onto dried catechol compound for co-crystallisation |
