9S5K
ADC-30 class C beta-lactamase in a di-covalent complex with benzoxaborole AK-431
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-05-09 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.381, 83.545, 208.316 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.080 - 1.380 |
| R-factor | 0.1659 |
| Rwork | 0.165 |
| R-free | 0.18530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.810 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.080 | 1.400 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rpim | 0.034 | 0.423 |
| Number of reflections | 155254 | 7524 |
| <I/σ(I)> | 10 | 1.5 |
| Completeness [%] | 99.1 | |
| Redundancy | 13.1 | |
| CC(1/2) | 0.998 | 0.494 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | ADC-30 (5 mg/mL) in 24% w/v polyethylene glycol (PEG) 2000, 0.1 M succinate/ phosphate/ glycine |
