5A92
15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 15 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 72.547, 72.547, 98.195 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.414 - 1.050 |
| R-factor | 0.1344 |
| Rwork | 0.133 |
| R-free | 0.15430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.701 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.680 | 1.110 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Rmerge | 0.080 | 0.480 |
| Number of reflections | 138609 | |
| <I/σ(I)> | 8 | 1.8 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 5.4 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.1 | pH 6.1 |
