5N2L
Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 147.244, 94.409, 38.585 |
| Unit cell angles | 90.00, 95.43, 90.00 |
Refinement procedure
| Resolution | 28.950 - 1.890 |
| R-factor | 0.18375 |
| Rwork | 0.181 |
| R-free | 0.23264 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dvv |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.933 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.950 | 1.940 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.200 | 1.914 |
| Rpim | 0.131 | 1.286 |
| Number of reflections | 41476 | 2554 |
| <I/σ(I)> | 11.5 | 2.7 |
| Completeness [%] | 99.2 | 94.2 |
| Redundancy | 6.5 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277.15 | 25% PEG3350, 0.2 M ammonium sulfate, 0.1 M Bis-tris pH 5.5 |
