4F3I
Crystal structure of the first bromodomain of human BRD4 in complex with MS417 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-13 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.843, 44.659, 78.237 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.120 - 1.400 |
| R-factor | 0.13893 |
| Rwork | 0.137 |
| R-free | 0.18310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.403 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.120 | |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.055 | 0.335 |
| Number of reflections | 24656 | |
| <I/σ(I)> | 43.7 | 4.8 |
| Completeness [%] | 99.7 | 99.3 |
| Redundancy | 5.8 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25% PEG3350, 0.2 M lithium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
