5EV8
Crystal structure of the metallo-beta-lactamase IMP-1 in complex with the bisthiazolidine inhibitor D-CS319
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.560, 77.713, 261.638 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.238 - 2.300 |
| R-factor | 0.1798 |
| Rwork | 0.178 |
| R-free | 0.22030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ddk |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.178 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.240 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.190 | 1.510 |
| Number of reflections | 45125 | |
| <I/σ(I)> | 11.6 | 3.1 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 17.7 | 18.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.1 M sodium cacodylate pH 6.0, 0.2 M sodium acetate, 25% PEG 8000. 1ul protein (25 mg/ml) mixed with 1ul reagent |
