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% |