8A76
Metallo-beta-lactamase NDM-1 in complex with 1,2,4-Triazole-3-thione compound 26
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 | 2022-01-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.8856 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.332, 73.904, 77.288 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.570 - 1.500 |
| R-factor | 0.1669 |
| Rwork | 0.166 |
| R-free | 0.18810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tgd |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.950 |
| 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] | 42.570 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmeas | 0.078 | |
| Number of reflections | 65206 | 3187 |
| <I/σ(I)> | 21.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 18.3 | |
| CC(1/2) | 1.000 | 0.900 |
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 |
