6XCI
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97741 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.168, 73.789, 77.654 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.800 - 1.600 |
| R-factor | 0.1381 |
| Rwork | 0.137 |
| R-free | 0.15980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4exs |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.694 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.800 | 42.760 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.054 | 0.035 | 0.377 |
| Rmeas | 0.059 | 0.038 | 0.507 |
| Rpim | 0.023 | 0.015 | 0.337 |
| Total number of observations | 2305 | 1124 | |
| Number of reflections | 49546 | 400 | 831 |
| <I/σ(I)> | 19.9 | 40.6 | 2.1 |
| Completeness [%] | 90.6 | 99.4 | 31.2 |
| Redundancy | 5.5 | 5.8 | 1.4 |
| CC(1/2) | 0.999 | 0.999 | 0.797 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 22% PEG 2000 monomethyl ether, 0.1M MES, pH 6.5 and 200mM NaCl) |
