7A9U
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide
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 | 2018-07-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.158, 44.019, 78.198 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.359 - 1.444 |
| Rwork | 0.184 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in house structure |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.158 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.359 | 1.469 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.075 | |
| Rmeas | 0.431 | |
| Number of reflections | 71974 | 3466 |
| <I/σ(I)> | 9.1 | 2.1 |
| Completeness [%] | 98.7 | 99.3 |
| Redundancy | 3.1 | 3 |
| CC(1/2) | 0.997 | 0.779 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 20% PEG 3350 0.2M NaBr |
