6Q30
Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5
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 | 2018-07-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.250, 73.748, 77.276 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.520 - 1.500 |
| R-factor | 0.14159 |
| Rwork | 0.139 |
| R-free | 0.19144 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gzu |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.945 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.520 | 1.554 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.039 | 0.426 |
| Number of reflections | 64514 | 6250 |
| <I/σ(I)> | 20.3 | 3.48 |
| Completeness [%] | 98.0 | 97.48 |
| Redundancy | 4.5 | 4.5 |
| CC(1/2) | 0.999 | 0.836 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.3 | 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 |
