9I4J
X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-161 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 | 80.893, 80.893, 64.863 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.200 - 1.740 |
| R-factor | 0.206 |
| Rwork | 0.205 |
| R-free | 0.22974 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.200 | 1.770 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.124 | 5.300 |
| Rpim | 0.036 | 1.520 |
| Number of reflections | 22565 | 1096 |
| <I/σ(I)> | 7.9 | 0.8 |
| Completeness [%] | 100.0 | |
| Redundancy | 13.3 | |
| CC(1/2) | 0.998 | 0.333 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M PCTP buffer, pH 4.0, 25% PEG1500 |
