8B1W
NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35
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 | 70.190, 73.699, 77.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.880 - 1.700 |
| R-factor | 0.193 |
| Rwork | 0.192 |
| R-free | 0.22240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tgd |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.568 |
| 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] | 36.880 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.194 | 0.531 |
| Number of reflections | 44671 | 2328 |
| <I/σ(I)> | 8.6 | |
| Completeness [%] | 99.7 | 99.5 |
| Redundancy | 5.4 | 4.4 |
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 exahydrate, 0.03 M CaCl2 dihydrate, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350 |
