5N58
di-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)
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 | 2016-05-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.471, 81.540, 95.892 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.118 - 1.957 |
| R-factor | 0.1906 |
| Rwork | 0.187 |
| R-free | 0.23720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a87 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.075 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.540 | 2.027 |
| High resolution limit [Å] | 1.957 | 1.957 |
| Rmerge | 0.152 | 0.152 |
| Rpim | 0.062 | |
| Number of reflections | 31417 | 3085 |
| <I/σ(I)> | 14.3 | |
| Completeness [%] | 99.7 | 99 |
| Redundancy | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.02 M Sodium/potassium phosphate, 0.1 M Bis-Tris propane, 20% (w/v) Polyethylene glycol 3350,pH=6.5 |
