5N4T
VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-L-tryptophan (Compound 4)
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) | 0.92819 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 105.903, 80.148, 79.085 |
| Unit cell angles | 90.00, 139.49, 90.00 |
Refinement procedure
| Resolution | 56.288 - 1.160 |
| R-factor | 0.1755 |
| Rwork | 0.174 |
| R-free | 0.19550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c1d |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.178 |
| 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] | 56.290 | 1.180 |
| High resolution limit [Å] | 1.160 | 1.160 |
| Rmerge | 0.073 | 0.073 |
| Rpim | 0.030 | |
| Number of reflections | 147820 | |
| <I/σ(I)> | 10.3 | 10.25 |
| Completeness [%] | 100.0 | 99.96 |
| Redundancy | 10.6 | 6.51 |
| CC(1/2) | 0.998 | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M Magnesium Formate, 21%~27% (v/v) Polyethylene glycol 3350 |
