6XBE
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F
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 | 42.699, 74.551, 77.310 |
| Unit cell angles | 96.52, 103.11, 106.24 |
Refinement procedure
| Resolution | 46.760 - 1.800 |
| R-factor | 0.1867 |
| Rwork | 0.185 |
| R-free | 0.22280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4exs |
| RMSD bond length | 0.007 |
| 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] | 46.760 | 46.720 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.058 | 0.029 | 0.876 |
| Rmeas | 0.079 | 0.039 | 1.217 |
| Rpim | 0.052 | 0.026 | 0.842 |
| Total number of observations | 1216 | 3653 | |
| Number of reflections | 72645 | 615 | 2380 |
| <I/σ(I)> | 6.7 | 22.7 | 0.7 |
| Completeness [%] | 89.5 | 93.5 | 49.4 |
| Redundancy | 1.9 | 2 | 1.5 |
| CC(1/2) | 0.997 | 0.996 | 0.542 |
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 |
