6TGD
Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-25 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.001 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.678, 73.665, 77.501 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.420 - 1.330 |
| R-factor | 0.1865 |
| Rwork | 0.185 |
| R-free | 0.20730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ibv |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.789 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.420 | 1.380 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Rmerge | 0.040 | 0.251 |
| Number of reflections | 89075 | 8196 |
| <I/σ(I)> | 10.3 | 2.1 |
| Completeness [%] | 97.4 | 93.8 |
| Redundancy | 1.9 | |
| CC(1/2) | 0.999 | 0.714 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 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 pH 6.5 |
