7CT2
New Delhi metallo-beta-lactamase 1 (NDM1) mutant - H116Q
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2020-02-27 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.630, 68.550, 69.410 |
| Unit cell angles | 87.95, 88.82, 77.58 |
Refinement procedure
| Resolution | 30.538 - 1.950 |
| Rwork | 0.222 |
| R-free | 0.28560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5zgy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.625 |
| Data reduction software | MOSFLM (7.3.0) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.300 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.090 | 0.242 |
| Rmeas | 0.128 | 0.342 |
| Rpim | 0.090 | 0.242 |
| Number of reflections | 56672 | 7888 |
| <I/σ(I)> | 4.5 | 3 |
| Completeness [%] | 92.7 | 88.4 |
| Redundancy | 2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 30% PEG 3350, 100 mM Sodium succinate, |
