5CS8
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 21 21 21 |
Unit cell lengths | 34.960, 47.220, 78.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.410 - 1.620 |
R-factor | 0.1907 |
Rwork | 0.189 |
R-free | 0.21520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.013 |
RMSD bond angle | 1.634 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.9) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 78.080 | 78.080 | 1.640 |
High resolution limit [Å] | 1.620 | 8.860 | 1.620 |
Rmerge | 0.057 | 0.061 | 0.197 |
Rpim | 0.026 | 0.028 | 0.086 |
Total number of observations | 87080 | 703 | 4734 |
Number of reflections | 15614 | ||
<I/σ(I)> | 15 | 26.9 | 5.4 |
Completeness [%] | 91.1 | 99.7 | 99.8 |
Redundancy | 5.6 | 5.1 | 5.8 |
CC(1/2) | 0.998 | 0.992 | 0.984 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 277 | 20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 8.3 |