8VBU
Structure of the monofunctional Staphylococcus aureus PBP1 in its beta-lactam (Oxacillin) inhibited form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.033210 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 179.949, 72.230, 87.350 |
| Unit cell angles | 90.00, 103.34, 90.00 |
Refinement procedure
| Resolution | 54.970 - 2.000 |
| R-factor | 0.1908 |
| Rwork | 0.189 |
| R-free | 0.22470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.902 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.550 | 2.040 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.276 | 1.452 |
| Rpim | 0.257 | 1.337 |
| Number of reflections | 73247 | 4466 |
| <I/σ(I)> | 3.8 | 1.9 |
| Completeness [%] | 99.3 | 99.2 |
| Redundancy | 2.8 | 2.9 |
| CC(1/2) | 0.726 | 0.339 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 0.18M ammonium citrate 22% PEG 3350 |
