9F0U
Structure of KPC-2 complexed with benzoxaborole AK-425
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 | 2022-07-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.7746 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 60.190, 79.110, 55.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.290 - 1.110 |
| R-factor | 0.1359 |
| Rwork | 0.135 |
| R-free | 0.15760 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.000 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.380 | 1.130 |
| High resolution limit [Å] | 1.110 | 1.110 |
| Rpim | 0.028 | 0.907 |
| Number of reflections | 105821 | 5230 |
| <I/σ(I)> | 10.3 | 0.6 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 13.5 | 13.1 |
| CC(1/2) | 1.000 | 0.365 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 2.0 M ammonium sulphate, 5% ethanol |
