6LJ8
Crystal structure of NDM-1 in complex with D-captopril derivative wss04134
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.451, 59.861, 41.956 |
| Unit cell angles | 90.00, 98.05, 90.00 |
Refinement procedure
| Resolution | 31.500 - 1.400 |
| R-factor | 0.144 |
| Rwork | 0.143 |
| R-free | 0.16720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xp6 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.501 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 3.020 | 1.400 |
| Rmerge | 0.060 | 0.056 | 0.177 |
| Rmeas | 0.065 | 0.061 | 0.198 |
| Rpim | 0.025 | 0.024 | 0.088 |
| Total number of observations | 252345 | ||
| Number of reflections | 39834 | 4041 | 3935 |
| <I/σ(I)> | 26.3 | ||
| Completeness [%] | 99.9 | 99.2 | 99.9 |
| Redundancy | 6.3 | 6.6 | 4.8 |
| CC(1/2) | 0.996 | 0.963 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 15% PEG 3350, 20mM L-proline |
