5FBX
Crystal structure of the first bromodomain of human BRD4 in complex with PNZ5 isoxazole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.296, 44.520, 79.767 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.710 - 1.850 |
| R-factor | 0.21516 |
| Rwork | 0.212 |
| R-free | 0.26663 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.006 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.710 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.095 | 0.998 |
| Number of reflections | 12496 | |
| <I/σ(I)> | 18.9 | 2.3 |
| Completeness [%] | 99.6 | 98.1 |
| Redundancy | 9.6 | 9.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 277.15 | 20 % PEG 3350, 0.2 M zinc acetate, 0.1 M imidazole pH 7.8 |
