9T8E
Crystal structure of lurbinectedin bound to 10-mer duplex DNA
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-27 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 41 3 2 |
| Unit cell lengths | 112.224, 112.224, 112.224 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.700 - 2.300 |
| Rwork | 0.201 |
| R-free | 0.21680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 3.730 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.105)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.700 | 2.500 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.142 | 3.306 |
| Rmeas | 0.146 | 3.390 |
| Rpim | 0.032 | 0.745 |
| Number of reflections | 11334 | 5107 |
| <I/σ(I)> | 16.05 | 1.08 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 21.1 | 20.7 |
| CC(1/2) | 0.999 | 0.464 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | Sodium malonate, potassium chloride, lithium chloride, spermine |
