4YH4
Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9300 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.799, 44.436, 77.353 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.960 - 1.330 |
R-factor | 0.1093 |
Rwork | 0.107 |
R-free | 0.14660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.024 |
RMSD bond angle | 2.316 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.380 |
High resolution limit [Å] | 1.330 | 2.870 | 1.330 |
Rmerge | 0.067 | 0.050 | 0.308 |
Total number of observations | 421531 | ||
Number of reflections | 30557 | ||
<I/σ(I)> | 17.8 | 11.3 | |
Completeness [%] | 99.9 | 99.1 | 100 |
Redundancy | 13.8 | 12.5 | 14 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.2 M potassium thiocyanate, 20% w/v PEG3350, 0.6 mM ligand |