6IBS
Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.285, 73.737, 77.613 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.590 - 1.370 |
| R-factor | 0.13367 |
| Rwork | 0.132 |
| R-free | 0.16334 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5zgu |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.991 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.590 | 1.419 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.039 | 0.488 |
| Rpim | 0.026 | |
| Number of reflections | 83133 | 4061 |
| <I/σ(I)> | 20.3 | |
| Completeness [%] | 97.7 | 97.1 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.3 M MgCl2 exahydrate; 0.3 M CaCl2 dihydrate; 25% w/v PEG 3350; 25% w/v MPD; 20% v/v PEG 1000; 0.1 M MES/IMIDAZOLE |
