9FKZ
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 | 2021-07-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.757, 43.383, 43.569 |
| Unit cell angles | 90.00, 95.73, 90.00 |
Refinement procedure
| Resolution | 40.550 - 1.684 |
| R-factor | 0.2741 |
| Rwork | 0.271 |
| R-free | 0.33920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.870 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.553 | 1.824 |
| High resolution limit [Å] | 1.668 | 1.668 |
| Number of reflections | 10198 | 479 |
| <I/σ(I)> | 9.7 | |
| Completeness [%] | 88.5 | |
| Redundancy | 4.9 | |
| CC(1/2) | 0.998 | 0.311 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 310 | Na3 Cit 1M, PCPT 0.1M pH 7 |
