2Y55
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 | 104.234, 92.284, 107.105 |
| Unit cell angles | 90.00, 94.20, 90.00 |
Refinement procedure
| Resolution | 38.900 - 2.600 |
| R-factor | 0.197 |
| Rwork | 0.194 |
| R-free | 0.26200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xdm |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.458 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.300 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.060 | 0.380 |
| Number of reflections | 57773 | |
| <I/σ(I)> | 12.1 | 2.7 |
| Completeness [%] | 92.7 | 83.8 |
| Redundancy | 3.2 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | pH 6 |
