9MB4
Metal Beta Lactamase NDM-1 in Complex with Dual MBL/SBL Inhibitor 14
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 195 |
| Detector technology | PIXEL |
| Collection date | 2024-12-24 |
| Detector | DECTRIS EIGER R 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.170, 73.601, 77.476 |
| Unit cell angles | 90.00, 89.91, 90.00 |
Refinement procedure
| Resolution | 42.498 - 2.441 |
| R-factor | 0.1792 |
| Rwork | 0.173 |
| R-free | 0.27130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7up1 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.161 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.510 |
| High resolution limit [Å] | 2.440 | 10.590 | 2.440 |
| Number of reflections | 29392 | 375 | 2152 |
| <I/σ(I)> | 13.65 | ||
| Completeness [%] | 99.6 | ||
| Redundancy | 12.93 | ||
| CC(1/2) | 0.980 | 0.999 | 0.865 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Lithium Sulphate,0.1M BisTris (pH 6.0),30%(v/v)Polyethylene glycol 3350 |
