7E9A
Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S))
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 195 |
| Detector technology | PIXEL |
| Collection date | 2018-12-24 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 165.421, 165.421, 94.860 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.430 - 2.250 |
| R-factor | 0.1816 |
| Rwork | 0.180 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6jn3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.241 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 6.100 | 2.250 |
| Rmerge | 0.239 | 0.100 | 1.701 |
| Rmeas | 0.245 | 0.103 | 1.756 |
| Rpim | 0.055 | 0.024 | 0.430 |
| Total number of observations | 1412966 | ||
| Number of reflections | 70988 | 3737 | 3516 |
| <I/σ(I)> | 3.6 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 19.9 | 19.3 | 16.5 |
| CC(1/2) | 0.992 | 0.651 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 32-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5) |
