6J8R
Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS01
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 | P 21 2 21 |
| Unit cell lengths | 44.893, 60.984, 96.338 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.169 - 1.575 |
| R-factor | 0.1534 |
| Rwork | 0.152 |
| R-free | 0.17650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lca |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.957 |
| 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 | 1.690 |
| High resolution limit [Å] | 1.570 | 4.070 | 1.570 |
| Rmerge | 0.254 | 0.204 | 0.837 |
| Rmeas | 0.264 | 0.213 | 0.881 |
| Rpim | 0.073 | 0.059 | 0.268 |
| Total number of observations | 401008 | ||
| Number of reflections | 36585 | 2377 | 2101 |
| <I/σ(I)> | 5.8 | ||
| Completeness [%] | 99.8 | 100 | 98.9 |
| Redundancy | 12.3 | 12.2 | 10.3 |
| CC(1/2) | 0.979 | 0.709 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Magnesium Formate, 21%-27% (v/v) Polyethylene glycol 3350 |
