9FL0
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) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.447, 42.895, 80.719 |
| Unit cell angles | 90.00, 101.29, 90.00 |
Refinement procedure
| Resolution | 41.020 - 1.940 |
| R-factor | 0.217 |
| Rwork | 0.215 |
| R-free | 0.28100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.157 | 2.089 |
| High resolution limit [Å] | 1.939 | 1.939 |
| Number of reflections | 15774 | 790 |
| <I/σ(I)> | 8.1 | |
| Completeness [%] | 83.5 | |
| Redundancy | 5.2 | |
| CC(1/2) | 0.999 | 0.597 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 310 | PCPT 0.1M pH 7, Na3 Cit 1M |
