5ACY
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-13 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.149, 59.497, 108.025 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.230 - 2.010 |
| R-factor | 0.21425 |
| Rwork | 0.211 |
| R-free | 0.27081 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.174 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.010 | 2.130 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.080 | 0.350 |
| Number of reflections | 18016 | |
| <I/σ(I)> | 8.1 | 2.7 |
| Completeness [%] | 97.0 | 98.2 |
| Redundancy | 2.7 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1M MIB PH 4.0 25% PEG1500 |
