8VBW
Structure of the monofunctional Staphylococcus aureus PBP1 in its beta-lactam (Ertapenem) inhibited form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.5211 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 183.399, 72.717, 90.111 |
| Unit cell angles | 90.00, 103.47, 90.00 |
Refinement procedure
| Resolution | 46.030 - 2.300 |
| R-factor | 0.1945 |
| Rwork | 0.193 |
| R-free | 0.23250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.909 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.030 | 2.370 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.072 | 2.687 |
| Rpim | 0.062 | |
| Number of reflections | 51028 | 4391 |
| <I/σ(I)> | 11.7 | |
| Completeness [%] | 99.1 | 98.2 |
| Redundancy | 4 | 4.1 |
| CC(1/2) | 0.997 | 0.429 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 0.18M ammonium citrate, 22% PEG 3350 |
