8SDS
Crystal structure of PDC-3 Y221H beta-lactamase in complex with the boronic acid inhibitor LP-06
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97935 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.133, 71.498, 105.932 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.040 - 1.630 |
| R-factor | 0.1567 |
| Rwork | 0.155 |
| R-free | 0.18920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3s22 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.679 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.040 | 1.670 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.097 | 0.806 |
| Number of reflections | 43613 | 3117 |
| <I/σ(I)> | 21.1 | 3.4 |
| Completeness [%] | 99.8 | 97.8 |
| Redundancy | 13.1 | |
| CC(1/2) | 0.999 | 0.897 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 273 | 100 mM Imidazole pH 7.0, 2-8% isopropyl alcohol (IPA), and 16-34% PEG 3350. The protein was in 10 mM HEPES pH 7.5, 150 mM NaCl and 5% glycerol |
