5KHM
The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.754, 59.769, 107.151 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.580 - 1.480 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.580 | 1.520 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.064 | 0.918 |
| Number of reflections | 45557 | |
| <I/σ(I)> | 18.1 | 2.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.8 | 8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2M tri-Potassium Citrate, 10% PEG 10K |
