5A91
15K X-ray ligand free: 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 QUANTUM 315r |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 72.398, 72.398, 97.198 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.199 - 1.200 |
| R-factor | 0.1304 |
| Rwork | 0.129 |
| R-free | 0.15050 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.492 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.410 | 1.260 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.073 | 0.340 |
| Rpim | 0.029 | 0.137 |
| Number of reflections | 86849 | |
| <I/σ(I)> | 8.4 | 2.5 |
| Completeness [%] | 96.9 | |
| Redundancy | 5.8 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 293 | 300 ul of a 10 mg/ml protein concentration in a solution containing 2.0 M ammonium sulfate and 0.1 M sodium citrate (pH 6.1) prepared in D 2 O. |
