8K14
X-ray crystal structure of 18a in BRD4(1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2023-04-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.400, 42.380, 90.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.470 - 1.280 |
| R-factor | 0.16262 |
| Rwork | 0.162 |
| R-free | 0.17361 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.701 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.470 | 1.300 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.059 | 0.412 |
| Rmeas | 0.062 | 0.467 |
| Rpim | 0.019 | 0.214 |
| Total number of observations | 379045 | 8067 |
| Number of reflections | 38973 | 1794 |
| <I/σ(I)> | 19.9 | 3.2 |
| Completeness [%] | 99.7 | |
| Redundancy | 9.7 | 4.5 |
| CC(1/2) | 0.999 | 0.878 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1 M HEPES pH 7.5, 2.0 M Ammonium sulfate |
