9F0T
Structure of KPC-2 complexed with benzoxaborole AK-110
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 | 2021-03-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.810 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.877, 78.323, 55.976 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.570 - 0.980 |
| R-factor | 0.1428 |
| Rwork | 0.142 |
| R-free | 0.16180 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.059 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.980 | 1.000 |
| High resolution limit [Å] | 0.980 | 0.980 |
| Rpim | 0.039 | 1.154 |
| Number of reflections | 151124 | 7422 |
| <I/σ(I)> | 9.2 | 0.2 |
| Completeness [%] | 100.0 | 99.4 |
| Redundancy | 12.9 | 11.7 |
| CC(1/2) | 1.000 | 0.322 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 2.0 M ammonium sulphate, 5% ethanol |
