5NNE
Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated TOP2A peptide (K1201ac/K1204ac)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.347, 53.032, 58.193 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.100 - 1.150 |
| R-factor | 0.13996 |
| Rwork | 0.139 |
| R-free | 0.16414 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.688 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.100 | 1.700 |
| High resolution limit [Å] | 1.150 | 1.610 |
| Rmerge | 0.037 | 0.741 |
| Rmeas | 0.015 | |
| Rpim | 0.015 | |
| Number of reflections | 46081 | |
| <I/σ(I)> | 22.5 | 2 |
| Completeness [%] | 99.0 | 98.2 |
| Redundancy | 6.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350 10% ethylene glycol 0.2M sodium iodide |
