5NAI
mono-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 | 2016-03-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.553, 67.555, 40.093 |
| Unit cell angles | 90.00, 92.66, 90.00 |
Refinement procedure
| Resolution | 3.890 - 1.150 |
| R-factor | 0.131 |
| Rwork | 0.131 |
| R-free | 0.14100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a87 |
| 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] | 50.000 | 1.190 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.068 | 0.398 |
| Number of reflections | 74624 | |
| <I/σ(I)> | 8.8 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.4 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.2 M Sodium fluoride, 0.1 M Bis-Tris propane, 20% (w/v) Polyethylene glycol 3350, pH=8.5 |
