8C0P
Crystal structure of S. aureus BlaR1 sensor domain in complex with a boronate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.904, 106.780, 56.278 |
| Unit cell angles | 90.00, 108.09, 90.00 |
Refinement procedure
| Resolution | 47.829 - 1.970 |
| Rwork | 0.195 |
| R-free | 0.23670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.073 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0349) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.830 | 2.020 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.077 | 1.578 |
| Rpim | 0.035 | 0.747 |
| Number of reflections | 36626 | 2573 |
| <I/σ(I)> | 10.6 | 1.1 |
| Completeness [%] | 98.7 | 99 |
| Redundancy | 5.3 | 5.1 |
| CC(1/2) | 0.998 | 0.534 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.25 | 291 | Sodium Cacodylate 0.085M pH 5.25 + PEG 8K 21% + Glycerol 15% |
