5MGI
Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-30 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.409, 66.218, 72.344 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.846 - 1.500 |
| R-factor | 0.16 |
| Rwork | 0.159 |
| R-free | 0.18320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ll7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.943 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 49.410 |
| High resolution limit [Å] | 1.500 |
| Rmerge | 0.040 |
| Number of reflections | 38756 |
| <I/σ(I)> | 12 |
| Completeness [%] | 100.0 |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | 15% PEG 6000 200 mM KSCN 100 mM sodium citrate |
