6XBF
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-23 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.615, 74.190, 76.650 |
| Unit cell angles | 95.75, 103.46, 106.43 |
Refinement procedure
| Resolution | 46.710 - 2.200 |
| R-factor | 0.197 |
| Rwork | 0.194 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4exs |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.398 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.710 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.098 | 0.798 |
| Number of reflections | 41538 | 3472 |
| <I/σ(I)> | 5.2 | |
| Completeness [%] | 94.9 | 91.5 |
| Redundancy | 1.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% (w/v) PEG 2000 monomethyl ether, 0.1M MES, pH 6.5 and 200mM NaCl |
