6JN6
Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS19
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 | 2018-06-01 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 102.510, 79.236, 67.806 |
| Unit cell angles | 90.00, 130.61, 90.00 |
Refinement procedure
| Resolution | 38.910 - 1.602 |
| R-factor | 0.1571 |
| Rwork | 0.156 |
| R-free | 0.18720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n4s |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | HKL-3000 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.095 | 0.076 | 0.364 |
| Rmeas | 0.105 | 0.084 | 0.419 |
| Rpim | 0.044 | 0.034 | 0.203 |
| Total number of observations | 288867 | ||
| Number of reflections | 53601 | 2756 | 2600 |
| <I/σ(I)> | 8.2 | ||
| Completeness [%] | 99.4 | 99.9 | 97.1 |
| Redundancy | 5.4 | 6.1 | 3.8 |
| CC(1/2) | 0.982 | 0.868 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350 |
