9EW8
Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.910, 42.960, 42.980 |
| Unit cell angles | 90.00, 101.86, 90.00 |
Refinement procedure
| Resolution | 39.060 - 1.488 |
| R-factor | 0.2245 |
| Rwork | 0.222 |
| R-free | 0.27100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.040 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (26-JUL-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.062 | 1.618 |
| High resolution limit [Å] | 1.488 | 1.488 |
| Number of reflections | 15969 | 798 |
| <I/σ(I)> | 15.6 | |
| Completeness [%] | 88.5 | |
| Redundancy | 4.9 | |
| CC(1/2) | 0.999 | 0.534 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.85M sodium citrate, 0.1M PCTP pH 6 |
