6YOH
LecA from Pseudomonas aeruginosa in complex with a catechol CAS no. 61445-50-9
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 | 2019-09-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 48.222, 76.066, 107.148 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.010 - 1.840 |
R-factor | 0.1945 |
Rwork | 0.193 |
R-free | 0.22550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1oko |
RMSD bond length | 0.010 |
RMSD bond angle | 1.545 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.220 | 48.220 | 1.880 |
High resolution limit [Å] | 1.840 | 9.000 | 1.840 |
Rmerge | 0.068 | 0.030 | 0.469 |
Rmeas | 0.071 | 0.031 | 0.488 |
Rpim | 0.019 | 0.009 | 0.133 |
Total number of observations | 472163 | 4151 | 27504 |
Number of reflections | 35137 | 366 | 2100 |
<I/σ(I)> | 23.9 | 50.6 | 5.4 |
Completeness [%] | 99.9 | 99.5 | 97.9 |
Redundancy | 13.4 | 11.3 | 13.1 |
CC(1/2) | 0.999 | 1.000 | 0.943 |
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 |