7AEZ
Crystal structure of the metallo-beta-lactamase NDM-7 with 407
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.746, 58.736, 83.897 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.719 - 1.018 |
| R-factor | 0.1046 |
| Rwork | 0.104 |
| R-free | 0.11290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4tzf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.018 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.970 | 27.970 | 1.040 |
| High resolution limit [Å] | 1.018 | 4.550 | 1.018 |
| Rmerge | 0.057 | 0.037 | 0.645 |
| Rmeas | 0.060 | 0.038 | 0.707 |
| Rpim | 0.017 | 0.011 | 0.281 |
| Total number of observations | 15512 | 20468 | |
| Number of reflections | 97817 | 1340 | 3603 |
| <I/σ(I)> | 24.8 | 62.6 | 2.6 |
| Completeness [%] | 92.2 | 99.5 | 46.7 |
| Redundancy | 11.4 | 11.6 | 5.7 |
| CC(1/2) | 1.000 | 0.999 | 0.821 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1M Bis Tris pH 5.5 25% PEG3350 |
