2Y59
Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH SX-165 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 103.880, 91.353, 106.919 |
| Unit cell angles | 90.00, 94.27, 90.00 |
Refinement procedure
| Resolution | 42.000 - 2.500 |
| R-factor | 0.19772 |
| Rwork | 0.195 |
| R-free | 0.25384 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xdm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.455 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.000 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.100 | 0.560 |
| Number of reflections | 69063 | |
| <I/σ(I)> | 15.1 | 2.9 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 99.8 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | pH 6 |
