5N4S
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 103.845, 80.308, 68.732 |
| Unit cell angles | 90.00, 130.34, 90.00 |
Refinement procedure
| Resolution | 52.213 - 1.200 |
| R-factor | 0.1848 |
| Rwork | 0.184 |
| R-free | 0.20020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1c1d |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.020 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.210 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.094 | 1.387 |
| Number of reflections | 132440 | |
| <I/σ(I)> | 9.026 | 1.3 |
| Completeness [%] | 98.9 | 97.5 |
| Redundancy | 6.6 | 6.5 |
| CC(1/2) | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 295 | 0.1 M Magnesium Formate, 21%~27% (v/v) Polyethylene glycol 3350 |
