5LL7
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 | 2016-04-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97778 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.033, 65.764, 72.210 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.565 - 1.400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3c5a |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.565 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.074 | 0.682 |
| Number of reflections | 46694 | |
| <I/σ(I)> | 7.8 | 1.6 |
| Completeness [%] | 98.2 | 96.6 |
| Redundancy | 3.5 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | 15% polyethylene glycol 6000 (PEG 6000), 200mM potassium thiocyanate (KSCN), 100 mM sodium citrate (pH 4) |
