4UIY
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide
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 | 2014-01-27 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.350, 44.240, 78.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.320 - 1.300 |
| R-factor | 0.15781 |
| Rwork | 0.156 |
| R-free | 0.18470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.619 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.320 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.050 | 0.240 |
| Number of reflections | 31523 | |
| <I/σ(I)> | 16.5 | 5.1 |
| Completeness [%] | 96.6 | 86.5 |
| Redundancy | 5 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 20% PEG3350, 0.2M KSCN, 0.1M BTP PH 7.5 |
