5CY9
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | OTHER |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-06-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97852 |
Spacegroup name | P 31 |
Unit cell lengths | 54.050, 54.050, 50.690 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.810 - 1.550 |
R-factor | 0.16501 |
Rwork | 0.163 |
R-free | 0.19788 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.011 |
RMSD bond angle | 1.512 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.9) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.810 | 46.810 | 1.580 |
High resolution limit [Å] | 1.550 | 8.490 | 1.550 |
Rmerge | 0.064 | 0.058 | 0.356 |
Rpim | 0.023 | 0.018 | 0.155 |
Total number of observations | 169111 | 1565 | 6538 |
Number of reflections | 21754 | ||
<I/σ(I)> | 14.7 | 33.6 | 3.2 |
Completeness [%] | 90.5 | 99.8 | 95.2 |
Redundancy | 7.8 | 10.6 | 5.9 |
CC(1/2) | 0.999 | 0.995 | 0.934 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 277 | 20% PEG3350, 0.2M NaCl, 0.1M HEPES, 10% EtGhly,pH 7.8 |