7Q14
Acetyllysine73-incorporated OXA-48 complexed with imipenem and bromide ions in both active and inactive acyl-enzyme intermediates
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976269 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.398, 161.934, 107.782 |
| Unit cell angles | 90.00, 90.51, 90.00 |
Refinement procedure
| Resolution | 80.970 - 2.150 |
| Rwork | 0.210 |
| R-free | 0.24980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4s2p |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.464 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.970 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 117282 | 5798 |
| <I/σ(I)> | 7.3 | 1.1 |
| Completeness [%] | 99.6 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.991 | 0.585 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M HEPES pH 7.5, 11.6% PEG8000, 8% 1-BuOH, mixed with the 10 mg/mL protein stock at 1:1 ratio. |
