5LJ1
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-09 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.03320 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 41.670, 109.190, 30.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.670 - 1.900 |
| R-factor | 0.17108 |
| Rwork | 0.168 |
| R-free | 0.23699 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.218 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.670 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.471 | |
| Number of reflections | 11147 | |
| <I/σ(I)> | 9.5 | 3.1 |
| Completeness [%] | 98.1 | 99.6 |
| Redundancy | 4.3 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2NaNO3, 20% PEG3350 at 20C |
