6Q2Y
Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 70.425, 73.950, 77.687 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.620 - 1.000 |
| R-factor | 0.16643 |
| Rwork | 0.166 |
| R-free | 0.17572 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5gzu |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.987 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.560 | 1.036 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.059 | 0.377 |
| Number of reflections | 212200 | 16742 |
| <I/σ(I)> | 14.12 | 2.15 |
| Completeness [%] | 97.2 | 77.39 |
| Redundancy | 5.7 | 2.6 |
| CC(1/2) | 0.999 | 0.717 |
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 |
