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 |