6UQU
Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-04-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.993, 71.912, 105.129 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.350 - 1.090 |
| R-factor | 0.1286 |
| Rwork | 0.128 |
| R-free | 0.14840 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.546 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 105.129 | 105.129 | 1.120 |
| High resolution limit [Å] | 1.090 | 4.880 | 1.092 |
| Rmerge | 0.030 | 0.508 | |
| Rmeas | 0.077 | 0.035 | 0.628 |
| Rpim | 0.030 | 0.014 | 0.257 |
| Number of reflections | 142039 | 1793 | 10356 |
| <I/σ(I)> | 17.6 | 18.5 | 1.5 |
| Completeness [%] | 100.0 | 99.8 | 99.8 |
| Redundancy | 6.3 | 6.3 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 18% PEG 3350, 10% isopropanol, 100 mM Imidazole, pH=6.5; seeding |
