6H5O
Crystal structure of PBP2a from MRSA in complex with piperacillin at active site.
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 | 2017-02-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979260 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.713, 105.014, 185.624 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.450 - 2.820 |
| R-factor | 0.24439 |
| Rwork | 0.241 |
| R-free | 0.31064 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vqq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.133 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.450 | 2.920 |
| High resolution limit [Å] | 2.820 | 2.820 |
| Rpim | 0.025 | 0.680 |
| Number of reflections | 38700 | |
| <I/σ(I)> | 11.4 | |
| Completeness [%] | 99.6 | |
| Redundancy | 8.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% PEG 1000, 0.1M HEPES pH 7, 0.016M Cadmium Chloride, 0.8M Sodium Chloride |
