4NUD
Crystal structure of the first bromodomain of human BRD4 in complex with MS436 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 | 2011-08-18 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.985, 49.029, 57.903 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.720 - 1.200 |
| R-factor | 0.13732 |
| Rwork | 0.136 |
| R-free | 0.17091 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.089 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.720 | 1.230 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Number of reflections | 34146 | |
| Completeness [%] | 96.4 | 89.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 294 | 30% PEG 4000, 0.1 M Tris HCl pH 8.5, 0.2 M Magnesium Chloride, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
