5LJ2
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-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 | 2013-04-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97565 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.520, 44.280, 78.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.270 - 1.190 |
| R-factor | 0.18762 |
| Rwork | 0.187 |
| R-free | 0.20760 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.982 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.280 | 1.230 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.052 | 0.535 |
| Number of reflections | 39426 | |
| <I/σ(I)> | 15.8 | 1.8 |
| Completeness [%] | 92.7 | 58.5 |
| Redundancy | 5.6 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 Tris pH 8.5, 0.2M Li2SO4, 20% v/v PEG400 at 20C |
