7DV0
Crystal structure of VIM-2 MBL in complex with 1-(4-(trifluoromethyl)benzyl)-1H-imidazole-2-carboxylic acid
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 | 2019-06-20 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 46.148, 64.535, 90.995 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.955 - 1.601 |
| R-factor | 0.1826 |
| Rwork | 0.181 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lca |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.793 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.085 | 0.059 | 0.885 |
| Rmeas | 0.088 | 0.062 | 0.922 |
| Rpim | 0.024 | 0.017 | 0.258 |
| Total number of observations | 478739 | ||
| Number of reflections | 36055 | 1988 | 1764 |
| <I/σ(I)> | 5.5 | ||
| Completeness [%] | 98.5 | 98.9 | 97.5 |
| Redundancy | 13.3 | 12.6 | 12.1 |
| CC(1/2) | 0.997 | 0.804 |
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 |
