7DUZ
Crystal structure of VIM-2 MBL in complex with 1-cyclobutyl-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 | C 1 2 1 |
| Unit cell lengths | 102.231, 79.291, 67.267 |
| Unit cell angles | 90.00, 130.28, 90.00 |
Refinement procedure
| Resolution | 30.873 - 1.600 |
| R-factor | 0.1807 |
| Rwork | 0.180 |
| R-free | 0.20470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lca |
| RMSD bond length | 0.017 |
| RMSD bond angle | 0.823 |
| 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 | 0.069 | 0.057 | 0.320 |
| Rmeas | 0.075 | 0.061 | 0.345 |
| Rpim | 0.028 | 0.023 | 0.129 |
| Total number of observations | 369906 | ||
| Number of reflections | 52295 | 2696 | 2566 |
| <I/σ(I)> | 7.9 | ||
| Completeness [%] | 97.0 | 98 | 95.8 |
| Redundancy | 7.1 | 7.1 | 7 |
| CC(1/2) | 0.995 | 0.949 |
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 |
