9IC9
X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-165 compound of the pyrrolobenzodiazepines class
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-14 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 80.482, 80.482, 64.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.910 - 1.600 |
| R-factor | 0.2006 |
| Rwork | 0.199 |
| R-free | 0.23490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.827 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.910 | 1.620 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.070 | 2.240 |
| Rpim | 0.029 | 0.880 |
| Number of reflections | 27452 | 1356 |
| <I/σ(I)> | 8.8 | 0.5 |
| Completeness [%] | 95.6 | |
| Redundancy | 6.2 | |
| CC(1/2) | 0.998 | 0.380 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.15 M ammonium sulphate, 0.1 M MES pH 6.5, 25% PEG4000 |
