5NNC
Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.495, 51.947, 61.720 |
| Unit cell angles | 90.00, 92.31, 90.00 |
Refinement procedure
| Resolution | 19.860 - 2.220 |
| R-factor | 0.1885 |
| Rwork | 0.184 |
| R-free | 0.26450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.648 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.860 | 19.652 | 2.320 |
| High resolution limit [Å] | 2.205 | 6.970 | 2.205 |
| Rmerge | 0.061 | 0.035 | 0.635 |
| Rmeas | 0.074 | 0.043 | 0.776 |
| Rpim | 0.042 | 0.025 | 0.440 |
| Number of reflections | 13530 | ||
| <I/σ(I)> | 9.9 | 12.1 | 1 |
| Completeness [%] | 98.8 | 95.2 | 98.2 |
| Redundancy | 3 | 2.9 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.20M LiCl 0.1M TRIS pH 8.0 20.0% PEG 6K 10.0% EtGly |
