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 |