6Q9N
Crystal structure of PBP2a from MRSA in complex with piperacillin and quinazolinone
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 | 2018-02-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979257 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 81.170, 102.876, 187.367 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.550 - 2.500 |
| R-factor | 0.22449 |
| Rwork | 0.221 |
| R-free | 0.28550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zg0 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.282 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.550 | 2.580 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rpim | 0.032 | 0.490 |
| Number of reflections | 55031 | |
| <I/σ(I)> | 15.9 | |
| Completeness [%] | 99.8 | |
| Redundancy | 13.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291.15 | PEG 1000, sodium chloride, HEPES, cadmium chloride |
