7Z63
Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside
This is a non-PDB format compatible entry.
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 | 2020-02-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.260, 61.932, 180.008 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.131 - 1.750 |
Rwork | 0.161 |
R-free | 0.20740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1oko |
RMSD bond length | 0.015 |
RMSD bond angle | 1.809 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.000 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.067 | 0.291 |
Rmeas | 0.080 | 0.347 |
Rpim | 0.043 | 0.186 |
Number of reflections | 48775 | 2627 |
<I/σ(I)> | 16.1 | 5.3 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 6.3 | 6.4 |
CC(1/2) | 0.998 | 0.976 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 292 | LecA was dissolved in 20 mM Tris HCl pH 8.0 and 100 mM NaCl to a concentration of 16.9 mgmL and incubated for 3h at room temperature with 3.8 mM of compound. drops were made using the supernatant after centrifugation at 20000 g for 5 minutes since precipitation was observed and a crystallization solution containing 18% PEG3350, 150 mM potassium thiocyanate (KSCN) and 100 mM Tris HCl pH 8.5 |