5COI
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 | 2015-03-27 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97776 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 29.880, 45.560, 47.310 |
Unit cell angles | 90.00, 96.87, 90.00 |
Refinement procedure
Resolution | 32.700 - 1.620 |
R-factor | 0.17373 |
Rwork | 0.172 |
R-free | 0.20012 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.478 |
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] | 45.560 | 45.560 | 1.640 |
High resolution limit [Å] | 1.620 | 8.850 | 1.620 |
Rmerge | 0.092 | 0.099 | 0.310 |
Rpim | 0.042 | 0.042 | 0.141 |
Total number of observations | 79497 | 688 | 4410 |
Number of reflections | 14489 | ||
<I/σ(I)> | 12.1 | 20.7 | 4.7 |
Completeness [%] | 89.0 | 99 | 96.9 |
Redundancy | 5.5 | 6.1 | 5.6 |
CC(1/2) | 0.994 | 0.986 | 0.960 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 7.5 |