9ZYT
Crystal Structure of BRD4 Bromodomain BD1 in Complex with Small Molecule PLX-3618
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | LIQUID ANODE |
| Source details | Excillum MetalJet D2+ 70 kV |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-22 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.34138 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 30.198, 115.853, 39.045 |
| Unit cell angles | 90.00, 90.12, 90.00 |
Refinement procedure
| Resolution | 23.863 - 1.661 |
| Rwork | 0.150 |
| R-free | 0.20170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.190 |
| Data reduction software | XDS (20170601) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.863 | 1.721 |
| High resolution limit [Å] | 1.661 | 1.661 |
| Rmerge | 0.093 | 0.431 |
| Rmeas | 0.110 | 0.542 |
| Rpim | 0.057 | 0.322 |
| Number of reflections | 31041 | 2927 |
| <I/σ(I)> | 8.4 | 2.2 |
| Completeness [%] | 98.4 | 93.6 |
| Redundancy | 3.4 | 2.5 |
| CC(1/2) | 0.996 | 0.652 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.1 | 293 | 0.2 M ammonium sulfate, 0.10 M Tris/HCl pH 8.10, 35.00% w/v PEG 3350 |
