8B20
NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57
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 | 2022-03-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.068, 70.444, 73.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.306 - 1.780 |
| Rwork | 0.184 |
| R-free | 0.20730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tgd |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.574 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.310 | 1.820 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.178 | 0.956 |
| Number of reflections | 39230 | 2195 |
| <I/σ(I)> | 6.8 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M HEPES, 0.1 M MOPS, pH 7.5, 0.03 M MgCl2 hexahydrate, 0.03 M CaCl2 dihydrate, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350 |
