4WKU
n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-06-07 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.99 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 121.131, 168.243, 94.945 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.262 - 2.000 |
R-factor | 0.1816 |
Rwork | 0.180 |
R-free | 0.21490 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.750 |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 39.262 |
High resolution limit [Å] | 2.000 |
Number of reflections | 65037 |
<I/σ(I)> | 5.4 |
Completeness [%] | 99.2 |
Redundancy | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Hepes (50 mM) at pH 7.5; RbCl (80 mM); PEG-4000 (10% (w/v)) |