7CJL
Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide
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 | 2018-07-03 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.356, 90.132, 125.849 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.066 - 1.789 |
| R-factor | 0.2073 |
| Rwork | 0.205 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6jn6 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.130 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| 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 | 1.840 |
| High resolution limit [Å] | 1.780 | 3.830 | 1.780 |
| Rmerge | 0.158 | 0.095 | 1.779 |
| Rmeas | 0.165 | 0.100 | 1.960 |
| Rpim | 0.048 | 0.029 | 0.792 |
| Total number of observations | 533790 | ||
| Number of reflections | 50198 | 5341 | 4899 |
| <I/σ(I)> | 6.1 | ||
| Completeness [%] | 99.9 | 99.9 | 99.2 |
| Redundancy | 10.6 | 11.8 | 5.5 |
| CC(1/2) | 0.992 | 0.332 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 28%-32% PEG3350, 0.1M Mg(COOH)2 |
