7FJH
LecA from Pseudomonas aeruginosa in complex with 4-Phenylbutyryl hydroxamic acid (CAS: 32153-46-1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-03 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9788 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.978, 51.678, 160.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.890 - 1.790 |
R-factor | 0.1822 |
Rwork | 0.180 |
R-free | 0.21960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1oko |
RMSD bond length | 0.011 |
RMSD bond angle | 1.560 |
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] | 46.890 | 46.850 | 1.830 |
High resolution limit [Å] | 1.790 | 8.960 | 1.790 |
Rmerge | 0.073 | 0.042 | 0.717 |
Rmeas | 0.078 | 0.045 | 0.771 |
Rpim | 0.027 | 0.016 | 0.275 |
Total number of observations | 2595 | 15391 | |
Number of reflections | 39017 | 383 | 2054 |
<I/σ(I)> | 14.2 | 35.5 | 2.2 |
Completeness [%] | 99.4 | 99.5 | 89.9 |
Redundancy | 8.5 | 6.8 | 7.5 |
CC(1/2) | 0.999 | 0.996 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 292 | 20% PEG6000, 1 M LiCl, 100 mM sodium acetate pH4 with 20 mM ligand |