3P5O
Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.93850 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.428, 44.333, 78.345 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.580 - 1.600 |
| R-factor | 0.15699 |
| Rwork | 0.156 |
| R-free | 0.18478 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ouo |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.055 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.300 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.114 | 0.383 |
| Number of reflections | 17041 | |
| <I/σ(I)> | 10.9 | 3.4 |
| Completeness [%] | 95.4 | 77.4 |
| Redundancy | 6.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.1M NaNO3, 20% PEG 3350, 10% ethylene glycol, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
